Emilio Benfenati

CAESAR models for developmental toxicity

2010

Alternative (non-animal) methods for cosmetics testing: current status and future prospects—2010

2011

Guidance on harmonised methodologies for human health, animal health and ecological risk assessment of combined exposure to multiple chemicals

EFSA Journal · 1970 · journal article

Green Chemistry in the Synthesis of Pharmaceuticals

2021

Guidance on the use of the weight of evidence approach in scientific assessments

2017

CERAPP: Collaborative Estrogen Receptor Activity Prediction Project

2016

CoMPARA: Collaborative Modeling Project for Androgen Receptor Activity

2020

SAR and QSAR modeling of a large collection of LD50 rat acute oral toxicity data

2019

Genotoxicity of metal oxide nanomaterials: review of recent data and discussion of possible mechanisms

2014

A European perspective on alternatives to animal testing for environmental hazard identification and risk assessment

2013

Automatic knowledge extraction from chemical structures: the case of mutagenicity prediction

2013

A combined approach to investigate the toxicity of an industrial landfill’s leachate: Chemical analyses, risk assessment and in vitro assays

2011

Ecotoxicological assessment of pharmaceuticals and personal care products using predictive toxicology approaches

2020

Exposure to PFOA and PFOS and fetal growth: a critical merging of toxicological and epidemiological data

2017

In vivo exposure of carp to graded concentrations of bisphenol A

2007

QSAR as a random event: Modeling of nanoparticles uptake in PaCa2 cancer cells

2013

Improvement of quantitative structure-activity relationship (QSAR) tools for predicting Ames mutagenicity: Outcomes of the Ames/QSAR International Challenge Project

Mutagenesis · 1970 · journal article

Investigating landfill leachate toxicity in vitro: A review of cell models and endpoints

Environment International · 1970 · journal article

CATMoS: Collaborative Acute Toxicity Modeling Suite

2021

Consensus QSAR modeling of toxicity of pharmaceuticals to different aquatic organisms: Ranking and prioritization of the DrugBank database compounds

Ecotoxicology and Environmental Safety · 1970 · journal article

New public QSAR model for carcinogenicity

2010

VEGA-QSAR: AI Inside a Platform for Predictive Toxicology.

2013

Comparison of<i>in silico</i>tools for evaluating rat oral acute toxicity

2015

Aquatic toxicity of several textile dye formulations: Acute and chronic assays with Daphnia magna and Raphidocelis subcapitata

2017

Predictive Models for Carcinogenicity and Mutagenicity: Frameworks, State-of-the-Art, and Perspectives

2009

Androgenic and antiandrogenic activities in water and sediment samples from the river Lambro, Italy, detected by yeast androgen screen and chemical analyses

2007

Interpretation of Quantitative Structure−Property and −Activity Relationships

2001

A new hybrid system of QSAR models for predicting bioconcentration factors (BCF)

2008

The Expanding Role of Predictive Toxicology: An Update on the (Q)SAR Models for Mutagens and Carcinogens

2007

Guidance Document on Scientific criteria for grouping chemicals into assessment groups for human risk assessment of combined exposure to multiple chemicals

2021

In Silico Methods for Predicting Drug Toxicity

2016

In silico methods to predict drug toxicity

2013

QSAR modeling of Daphnia magna and fish toxicities of biocides using 2D descriptors

Chemosphere · 1970 · journal article

Novel application of the CORAL software to model cytotoxicity of metal oxide nanoparticles to bacteria Escherichia coli

2012

Predicting logP of pesticides using different software

2003

Comparison of In Silico Models for Prediction of Mutagenicity

2013

A generalizable definition of chemical similarity for read-across

2014

CORAL: Quantitative structure–activity relationship models for estimating toxicity of organic compounds in rats

2011

Volatile organic compounds produced during the aerobic biological processing of municipal solid waste in a pilot plant

2004

Computational predictive programs (expert systems) in toxicology

1997

Towards a systematic use of effect biomarkers in population and occupational biomonitoring

2020

Screening of endocrine-disrupting phenols, herbicides, steroid estrogens, and estrogenicity in drinking water from the waterworks of 35 Italian cities and from PET-bottled mineral water

2012

Integrating in silico models and read-across methods for predicting toxicity of chemicals: A step-wise strategy

Environment International · 1970 · journal article

Estrogenicity profile and estrogenic compounds determined in river sediments by chemical analysis, ELISA and yeast assays

2008

A new semi-automated workflow for chemical data retrieval and quality checking for modeling applications

Journal of Cheminformatics · 1970 · journal article

Assessment and validation of the CAESAR predictive model for bioconcentration factor (BCF) in fish

2010

Investigating combined toxicity of binary mixtures in bees: Meta-analysis of laboratory tests, modelling, mechanistic basis and implications for risk assessment

Environment International · 1970 · journal article

Ecotoxicological QSAR modeling of endocrine disruptor chemicals

Journal of Hazardous Materials · 1970 · journal article

REACH and in silico methods: an attractive opportunity for medicinal chemists

2014

Safer chemicals using less animals: kick-off of the European ONTOX project

2021

Structures of Endocrine-Disrupting Chemicals Determine Binding to and Activation of the Estrogen Receptor α and Androgen Receptor

2020

Predictive Carcinogenicity:  A Model for Aromatic Compounds, with Nitrogen-Containing Substituents, Based on Molecular Descriptors Using an Artificial Neural Network

1999

Sterols in sediment samples from Venice Lagoon, Italy

1996

QSAR Modeling of ToxCast Assays Relevant to the Molecular Initiating Events of AOPs Leading to Hepatic Steatosis

2018

ToxRead: A tool to assist in read across and its use to assess mutagenicity of chemicals

2014

Analysis of some pesticides in water samples using solid-phase microextraction–gas chromatography with different mass spectrometric techniques

1999

The way forward for assessing the human health safety of cosmetics in the EU - Workshop proceedings

2020

Evaluation of QSAR Models for the Prediction of Ames Genotoxicity: A Retrospective Exercise on the Chemical Substances Registered Under the EU REACH Regulation

2014

Homology Modeling of the Human P-glycoprotein (ABCB1) and Insights into Ligand Binding through Molecular Docking Studies

2020

Computational drug repurposing: approaches, evaluation of in silico resources and case studies

2025

Predicting acute contact toxicity of pesticides in honeybees (Apis mellifera) through a k-nearest neighbor model

2016

QSAR models for predicting acute toxicity of pesticides in rainbow trout using the CORAL software and EFSA’s OpenFoodTox database

2017

Developing human biomonitoring as a 21st century toolbox within the European exposure science strategy 2020–2030

2022

CORAL: QSAR modeling of toxicity of organic chemicals towards Daphnia magna

2011

Predicting acute contact toxicity of organic binary mixtures in honey bees (A. mellifera) through innovative QSAR models

Science of the Total Environment · 1970 · journal article

PCDD/Fs and PCBs in ambient air in a highly industrialized city in Northern Italy

2012

CORAL: Building up the model for bioconcentration factor and defining it’s applicability domain

2011

Increased concentrations of nitrophenols in leaves from a damaged forestal site

1999

EFSA’s OpenFoodTox: An open source toxicological database on chemicals in food and feed and its future developments

2020

Patterns and Sources of Polychlorinated Dibenzo-<i>p</i>-dioxins and Dibenzofurans in Sediments from the Venice Lagoon, Italy

1997

Ecotoxicological QSAR modeling of organic compounds against fish: Application of fragment based descriptors in feature analysis

Aquatic Toxicology · 1970 · journal article

In silico models for predicting ready biodegradability under REACH: A comparative study

2013

Comparison of SMILES and molecular graphs as the representation of the molecular structure for QSAR analysis for mutagenic potential of polyaromatic amines

2011

Structures of Endocrine-Disrupting Chemicals Correlate with the Activation of 12 Classic Nuclear Receptors

2021

QSAR Model for Predicting Pesticide Aquatic Toxicity

2005

Acute phytotoxicity of seven metals alone and in mixture: Are Italian soil threshold concentrations suitable for plant protection?

2015

SMILES as an alternative to the graph in QSAR modelling of bee toxicity

2007

Description of the Electronic Structure of Organic Chemicals Using Semiempirical and Ab Initio Methods for Development of Toxicological QSARs

2004

Evaluation and comparison of benchmark QSAR models to predict a relevant REACH endpoint: The bioconcentration factor (BCF)

2015

Meta-analysis of toxicity and teratogenicity of 133 chemicals from zebrafish developmental toxicity studies

2013

The acceptance of in silicomodels for REACH: Requirements, barriers, and perspectives

2011

SMILES in QSPR/QSAR Modeling: Results and Perspectives

2007

Validation of counter propagation neural network models for predictive toxicology according to the OECD principles: a case study

2006

SMILES‐based optimal descriptors: QSAR analysis of fullerene‐based HIV‐1 PR inhibitors by means of balance of correlations

2009

Investigating the Estrogenic Risk Along the River Po and Its Intermediate Section

2006

Integrating in silico models to enhance predictivity for developmental toxicity

2016

VOC exposures in California early childhood education environments

2016

An alternative QSAR-based approach for predicting the bioconcentration factor for regulatory purposes

2014

The Importance of Scaling in Data Mining for Toxicity Prediction

2002

Comparison of<i>in silico</i>models for prediction of<i>Daphnia magna</i>acute toxicity

2014

A comparative survey of chemistry-driven in silico methods to identify hazardous substances under REACH

2013

Modeling Toxicity by Using Supervised Kohonen Neural Networks

2003

The VEGAHUB Platform: The Philosophy and the Tools

2022

Polychlorinated dibenzo-p-dioxins (PCDD) and polychlorinated dibenzofurans (PCDF) in emissions from an urban incineratop. 1. Average and peak values

1982

Human biomonitoring and toxicokinetics as key building blocks for next generation risk assessment

2024

Binary classification models for endocrine disrupter effects mediated through the estrogen receptor

2008

PCDD, PCDF, PCB, PAH, cadmium and lead in roadside soil: relationship between road distance and concentration

1992

Physicochemical and Analytical Characteristics ofAmiodarone

1984

In Silico Methods for Predicting Drug Toxicity

2022

Directions in QSAR Modeling for Regulatory Uses in OECD Member Countries, EU and in Russia

2008

Machine learning - based q-RASAR modeling to predict acute contact toxicity of binary organic pesticide mixtures in honey bees

2023

New Models to Predict the Acute and Chronic Toxicities of Representative Species of the Main Trophic Levels of Aquatic Environments

2021

Integrated in silico strategy for PBT assessment and prioritization under REACH

2016

Identification of structural alerts for liver and kidney toxicity using repeated dose toxicity data

2015

Nano-QSAR: Model of mutagenicity of fullerene as a mathematical function of different conditions

2015

QSAR model for predicting cell viability of human embryonic kidney cells exposed to SiO2 nanoparticles

2015

Individual breast milk consumption and exposure to PCBs and PCDD/Fs in Hungarian infants: A time-course analysis of the first three months of lactation

2013

Co-evolutions of correlations for QSAR of toxicity of organometallic and inorganic substances: An unexpected good prediction based on a model that seems untrustworthy

2011

Additive SMILES-based optimal descriptors in QSAR modelling bee toxicity: Using rare SMILES attributes to define the applicability domain

2008

“De novo” synthesis of PCDD, PCDF, PCB, PCN and PAH in a pilot incinerator

1991

Comparison of genistein metabolism in rats and humans using liver microsomes and hepatocytes

2007

Comparative studies of the leachate of an industrial landfill by gas chromatography–mass spectrometry, liquid chromatography–nuclear magnetic resonance and liquid chromatography–mass spectrometry

1999

New in silico models to predict in vitro micronucleus induction as marker of genotoxicity

Journal of Hazardous Materials · 1970 · journal article

Chemometric modeling of Daphnia magna toxicity of agrochemicals

Chemosphere · 1970 · journal article

Molecular similarity in chemical informatics and predictive toxicity modeling: from quantitative read-across (q-RA) to quantitative read-across structure–activity relationship (q-RASAR) with the application of machine learning

2024

Optimal nano-descriptors as translators of eclectic data into prediction of the cell membrane damage by means of nano metal-oxides

2014

A new in silico classification model for ready biodegradability, based on molecular fragments

2014

QSAR modeling of measured binding affinity for fullerene-based HIV-1 PR inhibitors by CORAL

2010

First report on a classification-based QSAR model for chemical toxicity to earthworm

Journal of Hazardous Materials · 1970 · journal article

Exploring QSAR modeling of toxicity of chemicals on earthworm

Ecotoxicology and Environmental Safety · 1970 · journal article

QSAR models for soil ecotoxicity: Development and validation of models to predict reproductive toxicity of organic chemicals in the collembola Folsomia candida

2021

The ToxBank Data Warehouse: Supporting the Replacement of In Vivo Repeated Dose Systemic Toxicity Testing

2013

Quantitative consensus of bioaccumulation models for integrated testing strategies

2012

SMILES-based optimal descriptors: QSAR modeling of carcinogenicity by balance of correlations with ideal slopes

2010

Comparing <i>In Vivo</i> , <i>In Vitro</i> and <i>In Silico</i> Methods and Integrated Strategies for Chemical Assessment: Problems and Prospects

2010

QSAR models for Daphnia toxicity of pesticides based on combinations of topological parameters of molecular structures

2005

QSAR model as a random event: A case of rat toxicity

2015

<scp>coral</scp> Software: QSAR for Anticancer Agents

2011

Additive SMILES-Based Carcinogenicity Models: Probabilistic Principles in the Search for Robust Predictions

2009

QSAR in Ecotoxicity:  An Overview of Modern Classification Techniques

2003

Screening of 21 pesticides in water by single extraction with C18 silica bonded phase columns and HRGC-MS

1988

The application of new HARD-descriptor available from the CORAL software to building up NOAEL models

2017

In Silico Models for Repeated-Dose Toxicity (RDT): Prediction of the No Observed Adverse Effect Level (NOAEL) and Lowest Observed Adverse Effect Level (LOAEL) for Drugs

2016

In silico-aided prediction of biological properties of chemicals: oestrogen receptor-mediated effects

2007

Predicting persistence in the sediment compartment with a new automatic software based on the k-Nearest Neighbor (k-NN) algorithm

2015

Chemical characterization and ecotoxicity of three soil foaming agents used in mechanized tunneling

2015

Using toxicological evidence from QSAR models in practice

2013

Could deep learning in neural networks improve the QSAR models?

SAR and QSAR in Environmental Research · 1970 · journal article

Integrate mechanistic evidence from new approach methodologies (NAMs) into a read-across assessment to characterise trends in shared mode of action

2021

CORAL: QSPR model of water solubility based on local and global SMILES attributes

2012

Phytotoxicity of wear debris from traditional and innovative brake pads

Environment International · 1970 · journal article

Docking-Based Classification Models for Exploratory Toxicology Studies on High-Quality Estrogenic Experimental Data

2015

Coral: QSPR modeling of rate constants of reactions between organic aromatic pollutants and hydroxyl radical

2012

Data Quality Assessment for In Silico Methods: A Survey of Approaches and Needs

2010

The proposal of architecture for chemical splitting to optimize QSAR models for aquatic toxicity

2008

Emerging organic contaminants in leachates from industrial waste landfills and industrial effluent

2003

Perspectives from the NanoSafety Modelling Cluster on the validation criteria for (Q)SAR models used in nanotechnology

Food and Chemical Toxicology · 1970 · journal article

Ligand-based prediction of hERG-mediated cardiotoxicity based on the integration of different machine learning techniques

2022

PCDD/Fs in ambient air in north-east Italy: The role of a MSWI inside an industrial area

2009

Additive InChI-based optimal descriptors: QSPR modeling of fullerene C 60 solubility in organic solvents

2009

Comparative Quantitative Structure–Activity–Activity Relationships for Toxicity to <i>Tetrahymena pyriformis</i> and <i>Pimephales promelas</i>

2007

Combining Unsupervised and Supervised Artificial Neural Networks to PredictAquatic Toxicity

2004

Prediction of the Neurotoxic Potential of Chemicals Based on Modelling of Molecular Initiating Events Upstream of the Adverse Outcome Pathways of (Developmental) Neurotoxicity

2022

Ecotoxicological effects of atmospheric particulate produced by braking systems on aquatic and edaphic organisms

2020

QSAR models for biocides: The example of the prediction of <i>Daphnia magna</i> acute toxicity

2020

A knowledge-based expert rule system for predicting mutagenicity (Ames test) of aromatic amines and azo compounds

2016

New Quantitative Structure–Activity Relationship Models Improve Predictability of Ames Mutagenicity for Aromatic Azo Compounds

2016

Comparison between bioconcentration factor (BCF) data provided by industry to the European Chemicals Agency (ECHA) and data derived from QSAR models

2015

Integration of QSAR models for bioconcentration suitable for REACH

2013

CORAL: QSPR models for solubility of [C60] and [C70] fullerene derivatives

2010

A QSAR Study of Avian Oral Toxicity using Support Vector Machines and Genetic Algorithms

2006

Accelerated solvent extraction then liquid chromatography coupled with mass spectrometry for determination of 4-t-octylphenol, 4-nonylphenols, and bisphenol A in fish liver

2002

Fractionation and toxicity evaluation of waste waters

2000

QSAR modeling of endpoints for peptides which is based on representation of the molecular structure by a sequence of amino acids

2012

Analysis of the co-evolutions of correlations as a tool for QSAR-modeling of carcinogenicity: an unexpected good prediction based on a model that seems untrustworthy

2010

Factors Influencing Predictive Models for Toxicology

2001

The VEGA Tool to Check the Applicability Domain Gives Greater Confidence in the Prediction of In Silico Models

2023

A New Structure-Activity Relationship (SAR) Model for Predicting Drug-Induced Liver Injury, Based on Statistical and Expert-Based Structural Alerts

2016

A new integrated in silico strategy for the assessment and prioritization of persistence of chemicals under REACH

2016

QSAR models for ACE-inhibitor activity of tri-peptides based on representation of the molecular structure by graph of atomic orbitals and SMILES

2012

The CAESAR project for in silico models for the REACH legislation

2010

A GC-MS method for the analysis of fecal and plant sterols in sediment samples

1994

CORAL: Building up QSAR models for the chromosome aberration test

Saudi Journal of Biological Sciences · 1970 · journal article

Development, validation and integration of in silico models to identify androgen active chemicals

Chemosphere · 1970 · journal article

Patent Toxicity

2021

New clues on carcinogenicity-related substructures derived from mining two large datasets of chemical compounds

2016

Quasi-SMILES as a tool to utilize eclectic data for predicting the behavior of nanomaterials

2016

Concentrations of PCDD/PCDF in soil close to a secondary aluminum smelter

2011

Migration of vinyl chloride into PVC-bottled drinking-water assessed by gas chromatography-mass spectrometry

1991

Evaluation of QSAR models for predicting the partition coefficient (logP) of chemicals under the REACH regulation

2015

Chemical-based risk assessment and in vitro models of human health effects induced by organic pollutants in soils from the Olona valley

2013

CORAL: Monte Carlo Method as a Tool for the Prediction of the Bioconcentration Factor of Industrial Pollutants

2012

Coral: QSAR models for acute toxicity in fathead minnow (<i>Pimephales promelas</i>)

2012

Comparison and Possible Use of<i>In Silico</i>Tools for Carcinogenicity Within REACH Legislation

2011

Mining toxicity structural alerts from SMILES: A new way to derive Structure Activity Relationships

2011

A new bioconcentration factor model based on SMILES and indices of presence of atoms

2010

QSPR modeling for enthalpies of formation of organometallic compounds by means of SMILES-based optimal descriptors

2008

Predicting toxicity through computers: a changing world

2007

Tuning Neural and Fuzzy-Neural Networks for Toxicity Modeling

2003

Zebrafish AC modelling: (Q)SAR models to predict developmental toxicity in zebrafish embryo

2020

Optimal descriptor as a translator of eclectic information into the prediction of membrane damage: The case of a group of ZnO and TiO2 nanoparticles

2014

QSAR models of quail dietary toxicity based on the graph of atomic orbitals

2006

QSAR modelling of aldehyde toxicity by means of optimisation of correlation weights of nearest neighbouring codes

2004

Concentrations of PCDD and PCDF in different points of a modern refuse incinerator

1990

QSAR Models for Human Carcinogenicity: An Assessment Based on Oral and Inhalation Slope Factors

2020

QSAR model for pesticides toxicity to Rainbow Trout based on “ideal correlations”

2020

Methodology of aiQSAR: a group-specific approach to QSAR modelling

2019

(Q)SAR tools for priority setting: A case study with printed paper and board food contact material substances

2017

SMILES-based QSAR Approaches for Carcinogenicity and Anticancer Activity: Comparison of Correlation Weights for Identical SMILES Attributes

2011

QSPR modeling bioconcentration factor (BCF) by balance of correlations

2009

Virtual Screening for Aryl Hydrocarbon Receptor Binding Prediction

2006

Classification of Potential Endocrine Disrupters on the Basis of Molecular Structure Using a Nonlinear Modeling Method

2004

Chemometric modeling to predict air half-life of persistent organic pollutants (POPs)

Journal of Hazardous Materials · 1970 · journal article

Intelligent consensus predictions of bioconcentration factor of pharmaceuticals using 2D and fragment-based descriptors

2022

Review and priority setting for substances that are listed without a specific migration limit in Table 1 of Annex 1 of Regulation 10/2011 on plastic materials and articles intended to come into contact with food

2020

InChI-based optimal descriptors: QSAR analysis of fullerene[C60]-based HIV-1 PR inhibitors by correlation balance

2010

EVALUATION OF SOLID PHASE MICROEXTRACTION–GAS CHROMATOGRAPHY IN THE ANALYSIS OF SOME PESTICIDES WITH DIFFERENT MASS SPECTROMETRIC TECHNIQUES: APPLICATION TO ENVIRONMENTAL WATERS AND FOOD SAMPLES

2002

Involvement of a serine protease in the synthesis of platelet‐activating factor by endothelial cells stimulated by tumor necrosis factor‐α or interleukin‐1α

1994

Integrating QSAR, Read-Across, and Screening Tools: The VEGAHUB Platform as an Example

Challenges and Advances in Computational Chemistry and Physics · 1970 · book

New approach methodologies to facilitate and improve the hazard assessment of non-genotoxic carcinogens—a PARC project

2023

Artificial Intelligence Meets Toxicology

2022

CORAL: model for no observed adverse effect level (NOAEL)

2015

A quasi-QSPR modelling for the photocatalytic decolourization rate constants and cellular viability (CV%) of nanoparticles by CORAL

2015

CORAL: Models of toxicity of binary mixtures

2012

Optimisation of correlation weights of SMILES invariants for modelling oral quail toxicity

2006

Polychlorinated dibenzo-p-dioxins and dibenzofurans in River Po sediments

2002

Alachlor and its metabolites in surface water

1996

Molecular species analysis of phospholipids by negative ion fast atom bombardment mass spectrometry: Application of surface precipitation technique

1989

A large comparison of integrated SAR/QSAR models of the Ames test for mutagenicity^$

SAR and QSAR in Environmental Research · 1970 · journal article

Ecotoxicological QSAR modeling of the acute toxicity of organic compounds to the freshwater crustacean Thamnocephalus platyurus

2021

QSAR modelling toxicity toward rats of inorganic substances by means of CORAL

2010

Analysis of atrazine in underground waters at part per trillion levels as an early warning method for contamination and for soil distribution studies

1987

Polychlorinated dibenzo-p-dioxins (PCDD) and polychlorinated dibenzofurans (PCDF) in emissions from an urban incinerator. 2. Correlation between concentration of micropollutants and combustion conditions

1983

QSAR Development for Plasma Protein Binding: Influence of the Ionization State

Pharmaceutical Research · 1970 · journal article

Integrated <i>In Silico</i> Models for the Prediction of No-Observed-(Adverse)-Effect Levels and Lowest-Observed-(Adverse)-Effect Levels in Rats for Sub-chronic Repeated-Dose Toxicity

2020

The using of the Index of Ideality of Correlation (IIC) to improve predictive potential of models of water solubility for pesticides

2020

CORAL: Predictions of rate constants of hydroxyl radical reaction using representation of the molecular structure obtained by combination of SMILES and Graph approaches

2011

QSAR model for the prediction of bio-concentration factor using aqueous solubility and descriptors considering various electronic effects

2010

Correlation weighting of valence shells in QSAR analysis of toxicity

2006

OpenMolGRID: Using Automated Workflows in GRID Computing Environment

2005

Analysis of chlorinated 1,3-butadienes by solid-phase microextraction and gas chromatography-mass spectrometry

1996

Assessment of<i>in silico</i>models for acute aquatic toxicity towards fish under REACH regulation

2015

Integrating QSAR and read-across for environmental assessment

2015

QSAR model for cytotoxicity of SiO2 nanoparticles on human lung fibroblasts

2014

Immunofluorescence detection and localization of B[a]P and TCDD in earthworm tissues

2014

Validation of quantitative structure–activity relationship models to predict water-solubility of organic compounds

2013

QSAR-modeling of toxicity of organometallic compounds by means of the balance of correlations for InChI-based optimal descriptors

2009

Simplified Molecular Input Line Entry System‐Based Optimal Descriptors: Quantitative Structure–Activity Relationship Modeling Mutagenicity of Nitrated Polycyclic Aromatic Hydrocarbons

2009

An Automated Group Contribution Method in Predicting Aquatic Toxicity:  The Diatomic Fragment Approach

2005

Predicting Toxicity against the fathead Minnow by Adaptive Fuzzy Partition

2003

Use of Read-Across Tools

2016

Physiologically based pharmacokinetic modeling of perfluoroalkyl substances in the human body

2015

Evaluating the applicability domain in the case of classification predictive models for carcinogenicity based on the counter propagation artificial neural network

2011

Urinary excretion of platelet activating factor in patients with immune-mediated glomerulonephritis

1993

<i>Dictyostelium</i> cells produce platelet‐activating factor in response to cAMP

1991

Synthesis and destruction of PCDD and PCDF inside a municipal solid waste incinerator

1991

Human-Based New Approach Methodologies in Developmental Toxicity Testing: A Step Ahead from the State of the Art with a Feto–Placental Organ-on-Chip Platform

2022

The index of ideality of correlation improves the predictive potential of models of the antioxidant activity of tripeptides from frog skin (Litoria rubella)

2021

Ecosystem ecology: Models for acute toxicity of pesticides towards Daphnia magna

2020

The definition of the molecular structure for potential anti-malaria agents by the Monte Carlo method

2012

QSAR Models for Toxicity of Organic Substances to <i>Daphnia magna</i> Built up by Using the CORAL Freeware

2011

Validation of the models

2007

Top-Priority Fragment QSAR Approach in Predicting Pesticide Aquatic Toxicity

2006

Identification of an acidic metabolite ofN-nitrosodiethanolamine isolated from rat urine

1983

Performance of in silico models for mutagenicity prediction of food contact materials

Toxicological Sciences · 1970 · journal article

Guidance on the use of read‐across for chemical safety assessment in food and feed

2025

The probable future of toxicology - probabilistic risk assessment

2024

CORAL: Model for octanol/water partition coefficient

2015

CORAL: Binary Classifications (Active/Inactive) for Liver-Related Adverse Effects of Drugs

2012

QSAR modelling of carcinogenicity by balance of correlations

2009

Regulatory Perspectives in the Use and Validation of QSAR. A Case Study: DEMETRA Model for <i>Daphnia</i> Toxicity

2007

QSAR modelling of aldehyde toxicity against a protozoan, Tetrahymena pyriformis by optimization of correlation weights of nearest neighboring codes

2004

Toxicological evaluation of urban waste incinerator emissions

1983

Use of the index of ideality of correlation to improve aquatic solubility model

Journal of Molecular Graphics and Modelling · 1970 · journal article

Prediction of antimicrobial activity of large pool of peptides using quasi-SMILES

BioSystems · 1970 · journal article

Monte Carlo Models for Sub-Chronic Repeated-Dose Toxicity: Systemic and Organ-Specific Toxicity

2022

A regression-based QSAR-model to predict acute toxicity of aromatic chemicals in tadpoles of the Japanese brown frog (Rana japonica): Calibration, validation, and future developments to support risk assessment of chemicals in amphibians

2022

In Silico Methods for Carcinogenicity Assessment

2016

CORAL: Prediction of binding affinity and efficacy of thyroid hormone receptor ligands

2015

ERICA: A multiparametric toxicological risk index for the assessment of environmental healthiness

2010

Definition and Detection of Outliers in Chemical Space

2008

A combination of 3D-QSAR, docking, local-binding energy (LBE) and GRID study of the species differences in the carcinogenicity of benzene derivatives chemicals

2008

Increased urinary excretion of platelet activating factor in mice with lupus nephritis

1991

Reaction of 2-amino-2-deoxy-d-glucose and lysine: Isolation and characterization of 2,5-bis(tetrahydroxybutyl)pyrazine

1988

Virtual Extensive Read-Across: A New Open-Access Software for Chemical Read-Across and Its Application to the Carcinogenicity Assessment of Botanicals

2022

Development of new QSAR models for water, sediment, and soil half-life

2022

CORAL: the prediction of biodegradation of organic compounds with optimal SMILES-based descriptors

2012

Endocrine modulation, inhibition of ovarian development and hepatic alterations in rainbow trout exposed to polluted river water

2010

QSAR modelling of the toxicity to Tetrahymena pyriformis by balance of correlations

2009

Predictive Models for Aquatic Toxicity of Aldehydes Designed for Various Model Chemistries

2004

Deuterated internal standards for gas chromatographic-mass spectrometric analysis of polar organophosphorus pesticides in water samples

1998

Selective sulfur oxygenation in phosphoroamidate, thionophosphate, and thiophosphate agrochemicals by perfluoro-cis-2,3-dialkyloxaziridine

1995

Metabolic studies of a podophyllotoxin derivative (VP16) in the isolated perfused liver

1985

The index of ideality of correlation: models for flammability of binary liquid mixtures

Chemical Papers · 1970 · journal article

CORAL: Predictive models for cytotoxicity of functionalized nanozeolites based on quasi-SMILES

Chemosphere · 1970 · journal article

21st Century Approaches for Evaluating Exposures, Biological Activity, and Risks of Complex Substances: Workshop highlights

2020

Air quality in the Olona Valley and in vitro human health effects

2016

Optimizing the aquatic toxicity assessment under REACH through an integrated testing strategy (ITS)

2014

Assessing the environmental risks associated with contaminated sites: Definition of an Ecotoxicological Classification index for landfill areas (ECRIS)

2010

Grid Computing for the Estimation of Toxicity: Acute Toxicity on Fathead Minnow (Pimephales promelas)

2007

Identification of the Structural Requirements of the Receptor-Binding Affinity of Diphenolic Azoles to Estrogen Receptors α and β by Three-Dimensional Quantitative Structure−Activity Relationship and Structure−Activity Relationship Analysis

2005

3D-QSAR and Molecular Mechanics Study for the Differences in the Azole Activity against Yeastlike and Filamentous Fungi and Their Relation to P450DM Inhibition. 1. 3-Substituted-4(3H)-quinazolinones

2005

Combining Classifiers of Pesticides Toxicity through a Neuro-fuzzy Approach

2002

A comparison of three methods of soft ionization mass spectrometry of crude phospholipid extracts

1985

In silico model for mutagenicity (Ames test), taking into account metabolism

Mutagenesis · 1970 · journal article

Integrating in silico models for the prediction of mutagenicity (Ames test) of botanical ingredients of cosmetics

Computational Toxicology · 1970 · journal article

Developing innovative in silico models with EFSA's OpenFoodTox database

2017

Nano-QSAR Model for Predicting Cell Viability of Human Embryonic Kidney Cells

2017

Soil quality in the Lomellina area using in vitro models and ecotoxicological assays

2014

Application of ERICA index to evaluation of soil ecosystem health according to sustainability threshold for chemical impact

2012

QSAR Modelling for Mutagenic Potency of Heteroaromatic Amines by Optimal SMILES‐based Descriptors

2009

Structural features of diverse ligands influencing binding affinities to estrogen α and estrogen β receptors. Part II. Molecular descriptors calculated from conformation of the ligands in the complex resulting from previous docking study

2007

Polychlorinated Dibenzo-<i>p</i>-Dioxins and Dibenzofurans in the Air of Seveso, Italy, 26 Years after the Explosion

2003

Metabolic profile of atrazine and N-nitrosoatrazine in rat urine

1992

Identification and quantitation of 1-arylpiperazines, metabolites resulting from side-chain cleavage of (4-substituted aryl-1-piperazinyl)alkyl heterocyclic derivatives in rat plasma and brain

1984

Harmonised pesticide risk trend indicator for food (HAPERITIF): the methodological approach

2006

QSAR Models for <i>Daphnia magna</i> Toxicity Prediction of Benzoxazinone Allelochemicals and Their Transformation Products

2006

Organic tracers identification as a convenient strategy in industrial landfills monitoring

2003

The combustion of municipal solid waste and PCDD and PCDF emissions. On the real scale thermal behavior of PCDD and PCDF in flue gas and fly ash

1990

QSARpy: A new flexible algorithm to generate QSAR models based on dissimilarities. The log Kow case study

2018

QSPR modeling of octanol/water partition coefficient of antineoplastic agents by balance of correlations

2010

QSPR modeling of octanol water partition coefficient of platinum complexes by InChI-based optimal descriptors

2008

Toxicity study of allelochemical-like pesticides by a combination of 3D-QSAR, docking, Local Binding Energy (LBE) and GRID approaches

2007

Kinetics of 3-tert-butyl-4-hydroxyanisole (BHA) in man

1984

(Eco)toxicological maps: A new risk assessment method integrating traditional and in silico tools and its application in the Ledra River (Italy)

Environment International · 1970 · journal article

Introduction to the Special Issue: AI Meets Toxicology

2023

Quantitative Structure-Activity Relationship Modeling of the Amplex Ultrared Assay to Predict Thyroperoxidase Inhibitory Activity

2021

Compilation of Data and Modelling of Nanoparticle Interactions and Toxicity in the NanoPUZZLES Project

2017

Odor threshold prediction by means of the Monte Carlo method

2016

In Silico Prediction of Chemically Induced Mutagenicity: How to Use QSAR Models and Interpret Their Results

2016

QSARs for regulatory purposes: the case for pesticide authorization

2007

Ecotoxicity prediction by adaptive fuzzy partitioning: comparing descriptors computed on 2D and 3D structures

2006

MULTICLASS CLASSIFIER FROM A COMBINATION OF LOCAL EXPERTS: TOWARD DISTRIBUTED COMPUTATION FOR REAL-PROBLEM CLASSIFIERS

2004

A case study of indoor pollution by Chinese cooking

1998

Classification of a Naïve Bayesian Fingerprint model to predict reproductive toxicity^$

SAR and QSAR in Environmental Research · 1970 · journal article

Comprehensive benchmarking of computational tools for predicting toxicokinetic and physicochemical properties of chemicals

2024

Exploring Dimensionality Reduction Techniques for Deep Learning Driven QSAR Models of Mutagenicity

2023

Prediction of No Observed Adverse Effect Concentration for inhalation toxicity using Monte Carlo approach

2020

New QSAR models to predict chromosome damaging potential based on the in vivo micronucleus test

2020

A New QSAR Model for Acute Fish Toxicity based on Mined Structural Alerts

2019

SAR for gastro-intestinal absorption and blood-brain barrier permeation of pesticides

2018

In Silico Model for Developmental Toxicity: How to Use QSAR Models and Interpret Their Results

2016

Optimal descriptor as a translator of eclectic information into the prediction of thermal conductivity of micro-electro-mechanical systems

2013

Results of DEMETRA models

2007

High-performance liquid chromatographic separation and mass spectrometric identification of propafenone, 5-hydroxypropafenone and N-depropylpropafenone

1988

Studies on the tetrachlorodibenzo-p-dioxins (TCDD) and tetrachlorodibenzofurans (TCDF) emitted from an urban incinerator

1986

Mutagenicity, anticancer activity and blood brain barrier: similarity and dissimilarity of molecular alerts

Toxicology Mechanisms and Methods · 1970 · journal article

The system of self-consistent models for vapour pressure

2022

Value and limitation of structure-based profilers to characterize developmental and reproductive toxicity potential

2020

Quasi-SMILES as a tool to predict removal rates of pharmaceuticals and dyes in sewage

2018

Use of quasi-SMILES to model biological activity of “micelle–polymer” samples

2018

Fragment Prioritization on a Large Mutagenicity Dataset

2016

Improving confidence in (Q)SAR predictions under Canada’s Chemicals Management Plan – a chemical space approach

2016

<i>In silico</i> tools and transcriptomics analyses in the mutagenicity assessment of cosmetic ingredients: a proof-of-principle on how to add weight to the evidence

2016

QSAR Model for Cytotoxicity of Silica Nanoparticles on Human Embryonic Kidney Cells1

2016

QSPR/QSAR Analyses by Means of the CORAL Software

2015

Calculation of Molecular Features with Apparent Impact on Both Activity of Mutagens and Activity of Anticancer Agents

2012

Simplified Molecular Input‐Line Entry System and International Chemical Identifier in the QSAR Analysis of Styrylquinoline Derivatives as HIV‐1 Integrase Inhibitors

2011

Structural features of diverse ligands influencing binding affinities to Estrogen α and Estrogen β receptors. Part I: molecular descriptors calculated from minimal energy conformation of isolated ligands

2007

Preliminary Analysis of Toxicity of Benzoxazinones and Their Metabolites for <i>Folsomia candida</i>

2006

Neuro-fuzzy knowledge representation for toxicity prediction of organic compounds

2002

Fate of 1-O-octadecyl-2-O-methyl-rac-glycero-3-phosphocholine (ET18-OME) in malignant cells, normal cells, and isolated and perfused rat liver.

1995

Characterization of organic and inorganic pollutants in the Adige river (Italy)

1992

Incineration of agro-industrial wastes and macro- and micropollutants emission

1992

Development of a mass spectrometric method to quantitate platelet activating factor in mouse urine.

1989

Identification of a nitrosamino aldehyde and a nitrosamino acid resulting from β-oxidation of N-nitrosodiethanolamine

1984

Quantitative analysis of minaprine and some of its metabolites with application to kinetic studies in rats

1983

Ensemble-based modeling of chemical compounds with antimalarial activity

Current Topics in Medicinal Chemistry · 1970 · journal article

In silico prediction of the mutagenicity of nitroaromatic compounds using correlation weights of fragments of local symmetry

2023

CORAL Models for Drug-Induced Nephrotoxicity

2023

A KNIME Workflow to Assist the Analogue Identification for Read-Across, Applied to Aromatase Activity

2023

Modeling the migration of chemicals from food contact materials to food: The MERLIN-expo/VERMEER toolbox

2022

In Silico Prediction of Chemically Induced Mutagenicity: A Weight of Evidence Approach Integrating Information from QSAR Models and Read-Across Predictions

2022

Maintenance,update and further development of EFSA's Chemical Hazards: OpenFoodTox 2.0

2020

Towards an Understanding of the Mode of Action of Human Aromatase Activity for Azoles through Quantum Chemical Descriptors-Based Regression and Structure Activity Relationship Modeling Analysis

2020

<i>In silico</i>exploratory study using structure–activity relationship models and metabolic information for prediction of mutagenicity based on the Ames test and rodent micronucleus assay

2015

Hierarchical Rules for Read-Across and In Silico Models of Mutagenicity

2015

OCWLGI Descriptors: Theory and Praxis

2013

QSAR models for inhibitors of physiological impact of Escherichia coli that leads to diarrhea

2013

Genistein and dicarboximide fungicides in infant formulae from the EU market

2012

Lubricants and Additives: A Point of View

2011

QSPR modeling of enthalpies of formation for organometallic compounds by SMART‐based optimal descriptors

2009

Food contamination control in European new Member States and associated candidate countries: Data collected within the SAFEFOODNET project

2009

Chemical Analysis, Distributed Modelling and Risk Indices. Three Fundamental Pillars in Risk Assessment

2002

Batch square-wave voltammetric and flow-injection amperometric determination of trace amounts of bromofenoxim

1995

Identification of metabolites of tiropramide in human urine

1988

Horseradish peroxidase/hydrogen peroxide-catalyzed oxidation of VP16-213. Identification of a new metabolite

1985

Metabolism of the anticancer agent 1-(4-acetylphenyl)-3,3-dimethyltriazene

1983

Quantitative structure–activity relationships of chemical bioactivity toward proteins associated with molecular initiating events of organ-specific toxicity

2024

First report on chemometric modeling of hydrolysis half-lives of organic chemicals

2020

ToxDelta: A New Program to Assess How Dissimilarity Affects the Effect of Chemical Substances

2017

CORAL: Classification Model for Predictions of Anti-Sarcoma Activity

2013

Use and perceived benefits and barriers of QSAR models for REACH: findings from a questionnaire to stakeholders

2012

SMILES-based optimal descriptors: QSAR modeling of estrogen receptor binding affinity by correlation balance

2011

QSPR modelling of normal boiling points and octanol/water partition coefficient for acyclic and cyclic hydrocarbons using SMILES-based optimal descriptors

2010

QSAR analysis of 1,4-dihydro-4-oxo-1-(2-thiazolyl)-1,8-naphthyridines exhibiting anticancer activity by optimal SMILES-based descriptors

2009

ANVAS: Artificial Neural Variables Adaptation System for descriptor selection

2003

Mixing a Symbolic and a Subsymbolic Expert to Improve Carcinogenicity Prediction of Aromatic Compounds

2001

Hybrid toxicology expert system: architecture and implementation of a multi-domain hybrid expert system for toxicology

1998

Industrial pollutants in ground waters from Northern Milan

1998

A fast atom bombardment-mass spectrometric method to quantitate lysophosphatidylserine in rat brain.

1989

Measurement of vitamin E in premature infants by reversed-phase high-performance liquid chromatography

1989

Evaluation of non-commercial models for genotoxicity and carcinogenicity in the assessment of EFSA’s databases

SAR and QSAR in Environmental Research · 1970 · journal article

The index of ideality of correlation: QSAR model of acute toxicity for zebrafish (Danio rerio) embryo

International Journal of Environmental Research · 1970 · journal article

Maintenance, update and further development of EFSA's Chemical Hazards: OpenFoodTox 2.0

2022

Exploration of structural requirements for azole chemicals towards human aromatase CYP19A1 activity: Classification modeling, structure-activity relationships and read-across study

2022

Skin sensitization quantitative QSAR models based on mechanistic structural alerts

2022

In Silico Models for Repeated-Dose Toxicity (RDT): Prediction of the No Observed Adverse Effect Level (NOAEL) and Lowest Observed Adverse Effect Level (LOAEL) for Drugs

2022

The system of self-consistent semi-correlations as one of the tools of cheminformatics for designing antiviral drugs

2021

Integrating computational methods to predict mutagenicity of aromatic azo compounds

2017

Development of Monte Carlo Approaches in Support of Environmental Research

2017

QSAR Methods to Screen Endocrine Disruptors

2016

CORAL: QSPRs of enthalpies of formation of organometallic compounds

2013

QSAR modeling of anxiolytic activity taking into account the presence of keto- and enol-tautomers by balance of correlations with ideal slopes

2011

Support vector machines in the prediction of mutagenicity of chemical compounds

2009

Regulatory Assessment of Chemicals within OECD Member Countries, EU and in Russia

2008

COMET: the approach of a project in evaluating toxicity

1999

GC‐MS analysis of n‐phosphonomethylglycine (glyphosate) samples through derivatization with a perfluoroanhydride and trifluoroethanol: Identification of by‐products

1993

QSPR as a random event: solubility of fullerenes C[60] and C[70]

Fullerenes Nanotubes and Carbon Nanostructures · 1970 · journal article

Semi-correlations as a tool to build up categorical (active/inactive) model of GABA <inf>A</inf> receptor modulator activity

Structural Chemistry · 1970 · journal article

Las Vegas algorithm in the prediction of intrinsic solubility of drug-like compounds

2025

Computational Strategies for Assessing Adverse Outcome Pathways: Hepatic Steatosis as a Case Study

2024

Models for the No-Observed-Effect Concentration (NOEC) and Maximal Half-Effective Concentration (EC50)

2024

PollinERA: Understanding pesticide-Pollinator interactions to support EU Environmental Risk Assessment and policy

2024

Report of the First ONTOX Stakeholder Network Meeting: Digging Under the Surface of ONTOX Together With the Stakeholders

2024

Paradox of ‘ideal correlations’: improved model for air half-life of persistent organic pollutants

2021

Comparing in vivo data and in silico predictions for acute effects assessment of biocidal active substances and metabolites for aquatic organisms

2020

The index of ideality of correlation and the variety of molecular rings as a base to improve model of HIV-1 protease inhibitors activity

2020

VEGAHUB for Ecotoxicological QSAR Modeling

2020

Novel chemical hazard characterisation approaches

2016

QSAR as a Random Event: Selecting of the Molecular Structure for Potential Anti-tuberculosis Agents

2016

Building up QSAR model for toxicity of psychotropic drugs by the Monte Carlo method

2013

Thermodynamic Descriptors Derived from Density Functional Theory Calculations in Prediction of Aquatic Toxicity

2005

OpenMolGRIND: Molecular Science and Engineering in a Grid Context.

2004

Modelling Aquatic Toxicity with Advanced Computational Techniques: Procedures to Standardize Data and Compare Models

2004

Development of an Enzyme-Linked Immunosorbent Assay (ELISA) for the Herbicide Propanil

2002

Metabolism and pharmacokinetics of p-(3,3-dimethyl-1-triazeno) benzoic acid in M5076 sarcoma-bearing mice

1989

QSAR Models for Predicting the Antioxidant Potential of Chemical Substances

2025

DockTox: Targeting molecular initiating events in organ toxicity through molecular docking

2025

Computational Tools to Facilitate Early Warning of New Emerging Risk Chemicals

2024

Prediction of Endocrine-Disrupting Chemicals Related to Estrogen, Androgen, and Thyroid Hormone (EAT) Modalities Using Transcriptomics Data and Machine Learning

2024

The enhancement scheme for the predictive ability of QSAR: A case of mutagenicity

2023

In Silico Methods for Carcinogenicity Assessment

2022

In Silico Models for Developmental Toxicity

2022

Erratum: CATMoS: Collaborative Acute Toxicity Modeling Suite

2021

CORAL: Quantitative models for estimating bioconcentration factor of organic compounds

2012

QSPR modelling of the octanol/water partition coefficient of organometallic substances by optimal SMILES-based descriptors

2009

Use of the international chemical identifier for constructing QSPR-model of normal boiling points of acyclic carbonyl substances

2009

QSAR trout toxicity models on aromatic pesticides

2008

A comparison of DEMETRA individual QSARs with an index for evaluation of uncertainty

2008

The specificity of the QSAR models for regulatory purposes: the example of the DEMETRA project†

2007

E-MODELLING: FOUNDATIONS AND CASES FOR APPLYING AI TO LIFE SCIENCES

2007

Application of a Fragment-based Model to the Prediction of the Genotoxicity of Aromatic Amines #

2006

Predicting toxicity: a mechanism of action model of chemical mutagenicity

2001

Some results for the prediction of carcinogenicity using hybrid systems

1999

Solid-phase extraction coupled with electrochemical detection for the determination of the herbicide bromofenoxim in water samples at low-and sub-µg l^–1levels

1996

A Library Report on the Analysis of Pesticides Subject to Investigation for the European Communities Commission

1995

Synthesis and use of pentadeuteroethyl ethofumesate as an internal standard for the determination of ethofumesate and its metabolites in water by gas chromatography-mass spectrometry

1994

Prediction of biochemical endpoints by the coral software: Prejudices, paradoxes, and Results

Methods in Molecular Biology · 1970 · book

The System of Self-Consistent Models: QSAR Analysis of Drug-Induced Liver Toxicity

2023

Semi-correlations as a tool to model for skin sensitization

2021

Maintenance, update and further development of EFSA's Chemical Hazards: OpenFoodTox 2.0

2021

Prediction of the Partition Coefficient between Adipose Tissue and Blood for Environmental Chemicals: From Single QSAR Models to an Integrated Approach

2020

Computational Approaches to Evaluate Ecotoxicity of Biocides: Cases from the Project COMBASE

2020

Mining structural alerts from SMILES: a new way to derive structure-activity relationships

2011

UNICORE

2009

Hybrid systems

2007

Environmental Agent Susceptibility Assessment Using Existing and Novel Biomarkers as Rapid Noninvasive Testing Methods

2005

183 Prediction of acute aquatic toxicity to fish comparing different QSAR approaches

2003

Synthesis and use of deuterated fenamiphos and its metabolites as internal standards for mass spectrometric analysis in water

1996

Diurnal, weekly and seasonal air concentrations of PCDD and PCDF in an industrial area

1994

Syntheses of deuterated leu‐enkephalins and their use as internal standards for the quantification of leu‐enkephalin by fast atom bombardment mass spectrometry

1990

Effect of butylated hydroxyanisole added in vitro or administered to rats on N,N-dibutylnitrosamine and N-butyl-N-(4-hydroxybutyl)nitrosamine metabolism by post-mitochondrial supernatant of liver homogenates

1988

Comparison of pharmacokinetics of vp16 in mice, rats and humans. Abstr.

1983

Virtual screening of anti-cancer compounds: Application of monte carlo technique

Anti-Cancer Agents in Medicinal Chemistry · 1970 · journal article

From Feature‐Based Chemical Similarity to Chemical Language Models—A Paradigm Shift in Computer‐Aided Molecular Design and Property Predictions

2025

The q-RASPR approach for predicting the property and fate of persistent organic pollutants

2025

Quantitative Structure–Activity Relationship Models for the Angiotensin-Converting Enzyme Inhibitory Activities of Short-Chain Peptides of Goat Milk Using Quasi-SMILES

2024

Maintenance, update and further development of EFSA's Chemical Hazards: OpenFoodTox 2.0

2024

The System of Self-Consistent Models: The Case of Henry’s Law Constants

2023

OpenFoodTox: EFSA's chemical hazards database

2023

Using the Correlation Intensity Index to Build a Model of Cardiotoxicity of Piperidine Derivatives

2023

CORAL: Model of Ecological Impact of Heavy Metals on Soils via the Study of Modification of Concentration of Biomolecules in Earthworms (Eisenia fetida)

2023

Correction to Structures of Endocrine-Disrupting Chemicals Determine Binding to and Activation of the Estrogen Receptor α and Androgen Receptor

2022

Using VEGAHUB Within a Weight-of-Evidence Strategy

2022

OpenFoodTox: EFSA's chemical hazards database

2021

Defining the Human-Biota Thresholds of Toxicological Concern for Organic Chemicals in Freshwater: The Proposed Strategy of the LIFE VERMEER Project Using VEGA Tools

2021

OpenFoodTox: EFSA's chemical hazards database

2020

Correction to: A new semi-automated workflow for chemical data retrieval and quality checking for modeling applications

2019

QSPR analysis of threshold of odor for the large number of heterogenic chemicals

2017

Correction: Genotoxicity of metal oxide nanomaterials: review of recent data and discussion of possible mechanisms

2015

Synthesis, biological evaluation, and docking studies of PAR2-AP-derived pseudopeptides as inhibitors of kallikrein 5 and 6

2014

Development of QSAR models for predicting anti-HIV-1 activity using the Monte Carlo method

2012

The average numbers of outliers over groups of various splits into training and test sets: A criterion of the reliability of a QSPR? A case of water solubility

2012

Identification of Toxifying and Detoxifying Moieties for Mutagenicity Prediction by Priority Assessment

2011

The quality criteria of the DEMETRA models for regulatory purposes

2007

Databases for pesticide ecotoxicity

2007

Applications of Flexible Molecular Descriptors in the QSPR–QSAR Study of Heterocyclic Drugs

2006

Clustering and classification techniques to assess aquatic toxicity

2002

Pollution of ground and drinking water with volatile organic compounds: Solid‐phase microextraction and GC/MS analysis

1996

Analysis of bromofenoxim by supercritical fluid chromatography and comparison with an HPLC method

1995

Impurities Released from Extractive Phases Used in the Analysis of Pesticides

1995

A simple method for determination of N‐nitrosamine traces in trifluralin samples by gas chromatography‐mass spectrometry

1994

1-(ℴo-Methoxyphenyl)piperazine is a metabolite of drugs bearing a methoxyphenylpiperazine side-chain

1987

Computational Toxicology and Reach

Computational Toxicology: Risk Assessment for Chemicals · 1970 · book

OpenFoodTox 3.0: EFSA's chemical hazards database

2026

A regulatory perspective on the applicability of NAMs in genotoxicity and carcinogenicity assessment in EU: current practices and future directions

2025

Phenanthrenes as anti-liver cancer agents: A computational pipeline to tubulin inhibition

2025

In Silico Models of Biological Activities of Peptides Using the Coefficient of Conformism of a Correlative Prediction and the Las Vegas Algorithm

2025

Using the Coefficient of Conformism of a Correlative Prediction in Simulation of Cardiotoxicity

2025

Cyclosporin A toxicity on endothelial cells differentiated from induced pluripotent stem cells: Assembling an adverse outcome pathway

2024

Does the accounting of the local symmetry fragments in SMILES improve the predictive potential of the QSPR-model for Henry's law constants?

2023

EFSA International Workshop on RA of Combined Exposure to Multiple Chemicals

2022

Pesticides, cosmetics, drugs: identical and opposite influences of various molecular features as measures of endpoints similarity and dissimilarity

2020

Quantitative structure–activity relationship models for bee toxicity

2016

The use of the DEMETRA models

2007

Data-driven modeling and prediction of acute toxicity of pesticide residues

2006

Modelling and Prediction of Toxicity of Environmental Pollutants

2004

Analysis of Organic Micropollutants in Sediment Samples of the Venice Lagoon, Italy

1997

GC Analysis of Some Organochlorine Pesticides using a Brominated Internal Standard

1995

Mass Spectrometric Studies of Flavonoids

1994

Simultaneous determination of isbufylline and its major metabolites in rabbit blood and urine by reversed-phase high-performance liquid chromatography

1991

High-performance liquid chromatographic assay for the determination of p-(3,3-dimethyl-1-triazeno)benzoic acid in mouse plasma

1985

Corrigendum to “The application of new HARD-descriptor available from the CORAL software to building up NOAEL models” [Food Chem. Toxicol. 112 (2018) 544–550](S0278691517301631)(10.1016/j.fct.2017.03.060)

Food and Chemical Toxicology · 1970 · journal article

Beyond Competitive Binding: New Biochemical Insights Challenge Endocrine Disrupting Chemical Screening Paradigms

2025

New QSPR/QSAR Models for Organic and Inorganic Compounds: Similarity and Dissimilarity

2025

Monte Carlo Simulation of Pesticide Toxicity for Rainbow Trout (Oncorhynchus mykiss) Using New Criteria of Predictive Potential

2025

Predicting Acute Oral Toxicity in Bobwhite Quail: Development of QSAR Models for LD50

2025

In Silico Simulation of Daphnia magna Immobilization Exposed to Mixtures of TiO2 Nanoparticles with Inorganic Compounds

2025

Comprehensive evaluation of the toxicological effects of commonly encountered synthetic cathinones using in silico methods

2024

Simulation of the Long-Term Toxicity Towards Bobwhite Quail (Colinus virginianus) by the Monte Carlo Method

2024

VERMEER FCM: A tool integrating exposure and hazard modelling for chemicals migrating from food contact materials

2024

The VERA software: Implementation of the acute fish toxicity endpoint and its application to pharmaceutical compounds

2024

Does the accounting of the local symmetry fragments in quasi-SMILES improve the predictive potential of the QSAR models of toxicity toward tadpoles?

2024

The validation of predictive potential via the system of self-consistent models: the simulation of blood–brain barrier permeation of organic compounds

2023

Improving accuracy scores of neural network driven QSAR models of mutagenicity

2023

OpenFoodTox: EFSA's chemical hazards database

2022

Computational Tools for the Assessment and Substitution of Biocidal Active Substances of Ecotoxicological Concern

2021

From Data to Models

2021

The Tools for Aquatic Toxicology within the VEGAHUB System

2021

Reconnecting exposure, toxicokinetics and toxicity in food safety: OpenFoodTox and TKplate for human health, animal health and ecological risk assessment

2018

Comprehensive Safety Evaluation of the Chemicals with Human and Environmental Relevance

2016

Application of the Monte Carlo Method to prediction of Dispersibility of Graphene in Various Solvents

2015

Genotoxicity of Metal Oxide Nanoparticles: A New Predictive (Q)SAR Model

2013

Rapid Communication CORAL: Quantitative Structure-Activity Relationship Models for Estimating Toxicity of Organic Compounds in Rats

2011

Characterization of chemical structures

2007

A protocol for quantitative structure activity relationship (QSAR) for regulatory purposes: the example of DEMETRA.

2007

Grid Computing for the Estimation of Toxicity: Acute Toxicity on Fathead Minnow ( Pimephales promelas ).

2006

Analysis of industrial pollutants in environmental samples

1999

Preliminary survey on 2,3,7,8-TCDD in cellulose-containing consumer products on the italian market

1993

Quantification of 4,4′-diaminodiphenylmethane by gas chromatography negative ion chemical lonization mass spectrometry

1992

Specific gas chromatography—mass spectrometry analytical method for the determination of cyhexatin in animal feed

1992

Mass spectrometric identification of urinary and plasma metabolites of 6-(6'-carboxyhexyl)-7-n-hexyl-1,3-diazaspiro-[4-4]-nonan-2,4-dione, a new cytoprotective agent.

1991

A Gas Chromatographic Mass Spectrometric Assay for the Determination of Aphidicolin in Plasma of Cancer Patients

1989

Corrigendum to “QSAR modeling of Daphnia magna and fish toxicities of biocides using 2D descriptors” (Chemosphere (2019) 229 (8–17), (S0045653519308677), (10.1016/j.chemosphere.2019.04.204))

Chemosphere · 1970 · journal article

QSAR Models for Predicting Oral Bioavailability and Volume of Distribution and Their Application in Mapping the TK Space of Endocrine Disruptors

2025

Safety and efficacy of a feed additive consisting of a tincture derived from the leaves or aerial parts of Thymus serpyllum L. (wild thyme tincture) for use in all animal species (FEFANA asbl)

2025

Safety and efficacy of a feed additive consisting of a tincture derived from the leaves or the aerial parts of Mentha × piperita L. (peppermint tincture) for use in all animal species (FEFANA asbl)

2025

Safety and efficacy of a feed additive consisting of a tincture derived from the flowers of Lavandula angustifolia Mill. (lavender tincture) for use in all animal species (FEFANA asbl)

2025

Monte Carlo Simulation of Aromatic Molecule Adsorption on Multi-Walled Carbon Nanotube Surfaces Using Coefficient of Conformism of a Correlative Prediction (CCCP)

2025

The evolution of the EFSA OpenFoodTox database

2025

Quasi-SMILES as a Tool for Simulation of Endpoints Related to Nanomaterials

2025

Generic kinetic and kinetic‐dynamic modelling in human subgroups of the population and animal species to support transparency in food and feed safety: Case studies

2024

ToxEraser cosmetics: A new tool for substitution, towards safer cosmetic ingredients

2024

Semi-Correlations for Building Up a Simulation of Eye Irritation

2023

Modeling safety and risk assessment with VEGAHUB

2023

Big data and deep learning: extracting and revising chemical knowledge from data

2023

Nanoparticle emissions from the transport sector: health and policy impacts – the nPETS concept

2023

Human-based New Approach Methodologies in Developmental Toxicity Testing: A Step Ahead from the State-of-the-art with a Feto-placental Organ-on-a-chip Platform

2022

Binding organophosphate pesticides to acetylcholinesterase: Risk assessment using the Monte Carlo method

2022

QSAR-Models, Validation, and IIC-Paradox for Drug Toxicity

2019

Ecotoxicological risk assessment and prioritization of pharmaceuticals using QSTR approaches

2018

A LIFE-EDESIA project update: An animal-free approach to search for SVHC alternatives

2015

Overtaking barriers between toxicologists and computers: The example of vega

2013

Quantitative Structure-Activity Relationship (QSAR) in Ecotoxicology

2013

Toxicological Characterization of Waste-Related Products Using Alternative Methods: Three Case Studies

2012

In silico approaches to screening dietary endocrine disruptors

2012

In Silico Approaches to Screening Dietary Endocrine Disruptors

2011

CAESAR’s approach for alternative in silico methods for REACH

2010

Erratum

2009

The five QSAR models for REACH developed within CAESAR

2009

Study of species-specific carcinogenicity of benzene derivatives. 1. Combination of CoMFA and GRID analysis

2007

Toxicity in allelopathy: In Silico Approach

2006

Description of the Electronic Structure of Organic Chemicals Using Semiempirical and ab initio Methods for Development of Toxicological QSARs.

2005

Towards and Intelligent Data Type for Toxicity.

2003

Gas Chromatography/Mass Spectrometry Methods in Pesticide Analysis

2000

Mass spectrometric identification of urinary and plasma metabolites of 2-(6’-carboxyhexyl)-3-n-hexylcyclohexylamine, a new antiaggregating agent

1992

Characterization of the Major Browning Derivatives of Lysine with 2-Amino-2-Deoxy-D-Glucose

1990

Mass spectrometric identification of urinary and plasma metabolites of 9-hydroxy-19,20-bis-nor-prostanoic acid (rosaprostol)

1988

Impact of REACH legislation on the production and importation of CMR (carcinogen, mutagen and reproductive) and explosive chemicals in Italy from 2011 to 2015

Regulatory Toxicology and Pharmacology · 1970 · journal article

On the uses of predictive toxicology to approve the use of engineered nanomaterials as biocidal active substances under the Biocidal Products Regulation

IOP Conference Series: Materials Science and Engineering · 1970 · conference paper

Criteria and application on the use of nontesting methods within a weight of evidence strategy

Methods in Molecular Biology · 1970 · book

QSAR Models for Repeated Dose Toxicity in Rats Using the CORAL Software

2026

QSPR models for water solubility of organic compounds using correlation intensity index and Las Vegas algorithm

2026

current practices and future directions

2026

SCCS - Scientific Advice on Silver used in cosmetic products (CAS/EC No. 7440-22-4/231-131-3) - SCCS/1687/25 - Preliminary Opinion

2025

Safety and efficacy of a feed additive consisting of an essential oil derived from the leaves of Origanum majorana L. (marjoram oil) for use in all animal species (FEFANA asbl)

2025

SCCS - Scientific Opinion on Cannabidiol (CBD) (CAS/EC No. 13956-29- 1/ 689-176-3) used in cosmetic products - SCCS/1685/25 Preliminary version

2025

SCCS - Scientific Advice on the safety of Thiomersal (CAS No. 54-64-8, EC No. 200-210-4) and Phenylmercuric salts as preservatives in cosmetic products - SCCS/1686/25 Preliminary version

2025

SCCS Scientific advice on hair dye ‘Basic blue 99’ (C059) (CAS No. 68123-13-7, EC No. 268-544-3) - Submissions IV & V - SCCS/1683/25 Preliminary version

2025

SCCS Scientific advice on hair dye ‘Basic Brown 16’ (C009) (CAS No. 26381-41-9, EC No. 247-640-9) Submission V ter. - SCCS/1684/25 Preliminary version

2025

SCCS Scientific advice on Butylated Hydroxyanisole (BHA) - SCCS/1682/25 Preliminary version

2025

Efficacy of feed additives obtained from the leaves of Ginkgo biloba L.: Ginkgo tinctures for all animal species and ginkgo extract for horses, dogs, cats, rabbits and guinea pigs (FEFANA asbl)

2025

Safety and efficacy of a feed additive consisting of an essential oil derived from the flowering aerial parts of Salvia rosmarinus Spenn. (rosemary oil) for use in all animal species (FEFANA asbl)

2025

Safety and efficacy of feed additives consisting of rosemary tinctures obtained from the leaves of Salvia rosmarinus Spenn. for use in all animal species (FEFANA asbl)

2025

Simulation of Fish Acute Toxicity of Pharmaceuticals Using Simplified Molecular Input Line Entry System (SMILES) Notation as a Representation of Molecular Structure

2025

Predicting Organ-Specific Toxicity of Selective Androgen Receptor Modulators, using Transfer Learning on Graph Convolutional Networks

2025

OS01-10 In vitro/in silicointegrative test battery to detect adverse outcome pathway anchored events of chemical-induced cholestatic liver toxicity

2025

Simulation peptide toxicity using the fragments of local symmetry in amino acid sequences

2025

Comparison of Optimised Geometric Deep Learning Architectures, over Varying Toxicological Assay Data Environments

2025

Safety and efficacy of a feed additive consisting of a tincture derived from the leaves of Ocimum basilicum L. (basil tincture) for use in all animal species (FEFANA asbl)

2025