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24, chemin de Borde Rouge –Auzeville – CS52627
31326 Castanet Tolosan CEDEX - France

Dernière mise à jour : Mai 2018

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UMR ECOSYS - Ecologie fonctionnelle et écotoxicologie des agroécosystèmes


Thésard : Analyse in silico pour analyser et prédire la transformation des contaminants organiques émergents dans l'environnement

Thème de Recherche : 

Analyse in silico pour analyser et prédire la transformation des contaminants organiques émergents dans l'environnement

Responsables : Pierre Benoit 

Résumé de thèse :


Le nombre et la diversité des contaminants organiques présents dans notre environnement nous poussent à développer des approches génériques pour l’évaluation de leur devenir dans l’environnement. Un des processus majeurs contribuant à la dissipation des contaminants est la transformation avec la production potentielle de produits de transformation souvent peu recherchés et dont le devenir et les effets sont très mal connus. L’objectif du projet de thèse est d’approfondir cette question de la transformation des contaminants organiques émergents comme les résidus de médicaments par une approche in silico basée sur l’outil TyPol, développé pour classer les contaminants en reliant leurs propriétés moléculaires à leur comportement dans l’environnement. L’enjeu central est (i) d’améliorer la capacité prédictive de l’outil en intégrant des grands jeux de données, (ii) d’identifier de grandes classes comportementales pour les molécules parents et les produits de transformation et (iii) d’identifier des descripteurs moléculaires qui sous-tendent les comportements ciblés.