title: Evaluation of QSAR models for the prediction of ames genotoxicity: a retrospective exercise on the chemical substances registered under the EU REACH regulation.
abstract: We evaluated the performance of seven freely available quantitative structure-activity relationship models predicting Ames genotoxicity thanks to a dataset of chemicals that were registered under the EU Registration, Evaluation, Authorization and Restriction of Chemicals (REACH) regulation. The performance of the models was estimated according to Cooper's statistics and Matthew's Correlation Coefficients (MCC). The Benigni/Bossa rule base originally implemented in Toxtree and re-implemented within the Virtual models for property Evaluation of chemicals within a Global Architecture (VEGA) platform displayed the best performance (accuracy = 92%, sensitivity = 83%, specificity = 93%, MCC = 0.68) indicating that this rule base provides a reliable tool for the identification of genotoxic chemicals. Finally, we elaborated a consensus model that outperformed the accuracy of the individual models.
authors.affiliation: a Unité Modèles pour l'Ecotoxicologie et la Toxicologie (METO) , Institut National de l'Environnement Industriel et des Risques (INERIS) , Verneuil en Halatte , France.
authors.forename: Antonio
authors.initials: A
authors.lastname: Cassano
authors.forename: Giuseppa
authors.initials: G
authors.lastname: Raitano
authors.forename: Enrico
authors.initials: E
authors.lastname: Mombelli
authors.forename: Alberto
authors.initials: A
authors.lastname: Fernández
authors.forename: Josep
authors.initials: J
authors.lastname: Cester
authors.forename: Alessandra
authors.initials: A
authors.lastname: Roncaglioni
authors.forename: Emilio
authors.initials: E
authors.lastname: Benfenati
mesh_terms: D005062:European Union; D009152:Mutagenicity Tests; D021281:Quantitative Structure-Activity Relationship; D012189:Retrospective Studies; D012486:Salmonella typhimurium / Q000187:drug effects* / Q000235:genetics
keywords: Ames test; QSAR; REACH regulation; genotoxicity; in silico; mutagenicity