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Les outils QSAR dans un contexte réglementaire : l’importance d’une validation scientifique externe

Abstract : Toxicological effects and chemical structure can be related quantitatively or qualitatively through QSAR modeling (Quantitative structure-activity relationship). During the past decade, the development of QSAR tools has continued to progress especially because of the requirements of new European legislations (REACH and 7th amendment to the EU Cosmetics Directive) that encourage and support the implementation of alternative methods to animal testing including QSAR models. In order to facilitate the regulatory use of QSAR tools, the management of the environment directorate of the OECD and the former ECB (European Chemicals Bureau) have made available two free software tools (the “QSAR Toolbox” and “Toxtree”). Both tools allow the user to use several QSAR models and in particular the “Benigni/Bossa” rule-based system for predicting the mutagenic and carcinogenic potential of chemicals on the sole basis of chemical structure. Given the regulatory role of the OECD QSAR Toolbox and Toxtree, the INERIS and the CTIS jointly carried out a scientific validation of the QSAR models that form the “Benigni-Bossa” rule-based system. The main results of this study show that several conceptual and software related problems can, in some specific cases, give raise to wrong predictions.
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  • HAL Id : ineris-01869383, version 1



Enrico Mombelli. Les outils QSAR dans un contexte réglementaire : l’importance d’une validation scientifique externe. Rapport Scientifique INERIS, 2011, 2010-2011, pp.28-30. ⟨ineris-01869383⟩



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