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Une meilleure caractérisation des mécanismes d’action toxique à partir de la structure moléculaire

Abstract : A knowledge of the mechanism of action (MechoA) of substances is a crucial first step in (eco)toxicological risk assessment approaches. MechoAs refer to molecular interactions between xenobiotics and biological material, leading to an adverse outcome. MechoA information has been gathered for hundreds of molecules in several species, mainly rats and fish. A first method to predict MechoAs from the structure has been developed using quantum calculations. This resulted in 70% correct classifications. A second method to predict MechoAs using structural alerts was developed, using a classification with 6 general MechoAs including 23 detailed MechoAs. This method achieved 92% correct classifications, while being simple and fast to use. We compared this method with other available methods and our decision tree showed the best statistics. This method is currently being implemented into a software, and it will be made freely available as we consider it as a useful support in risk assessment. Some laboratory studies have also been performed and have consolidated data for substances which were not well characterised, measuring logKOW, water solubility and acute toxicity to daphnids.
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Submitted on : Tuesday, June 26, 2018 - 10:49:19 AM
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Franklin Bauer. Une meilleure caractérisation des mécanismes d’action toxique à partir de la structure moléculaire. Autre. Université de Haute Alsace - Mulhouse, 2017. Français. ⟨NNT : 2017MULH1360⟩. ⟨tel-01823559⟩

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