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Évaluation de modèles (Q)SAR pour la prédiction de la génotoxicité d’ames : un exercice rétrospectif sur les substances chimiques enregistrées dans le cadre du règlement européen REACH

Abstract : Notwithstanding the possibility of adopting (Q)SAR predictions for registration purposes, registrants providing information for the first REACH deadline (November 30, 2010) submitted (Q)SAR predictions only in an exceedingly small number of cases [3]. This observation prompted the interest of the project CALEIDOS that decided to provide a retrospective exercise on the reliability of freely available (Q)SAR models predicting Ames mutagenicity when applied to chemicals registered for this first deadline [8]. Our analysis showed that, with the only exception of one (Q)SAR tool (TEST), all the analyzed models were characterized by accuracies that were comparable to the experimental reliability of the Ames test. The best performance was displayed by the Benigni- Bossa rule-based system as implemented within the online VEGA platform (accuracy = 92 %, sensitivity = 83 %, specificity = 93 %, Matthews correlation coefficient = 0.68). The main conclusion is that our results support the accumulating evidence that the mechanistic relationship between electrophilicity and mutagenicity is properly described by existing (Q)SAR models.
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Enrico Mombelli. Évaluation de modèles (Q)SAR pour la prédiction de la génotoxicité d’ames : un exercice rétrospectif sur les substances chimiques enregistrées dans le cadre du règlement européen REACH. Rapport Scientifique INERIS, 2015, 2014-2015, pp.51-52. ⟨ineris-01869537⟩

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