Optimisation et validation de CHEMFRANCE : un modèle régional de fugacité niveau III appliqué à la France

Abstract : The elaboration of a bilinear relationship between the n-octanol/water partition coefficient (log P) and the accumulation of chemicals in fish allowed to simulate more accurately the bioconcentration potential of very lipophilic molecules. The soil and sediment adsorption of ionized and non-ionized chemicals has been modeled by a regression equation integrating log P, the ionization potential of compounds, the percentage of organic carbon and the pH of the substrates. The incorporation of these two equations in CHEMFRANCE allowed to increase the domain of application of this regional level III fugacity model applied to France. Studies performed on lindane and atrazine underlined the high simulation potential of this model for these pesticides. Last, comparative analyses of structure-bioconcentration and structure-adsorption relationships using log P as molecular descriptor were performed in order to test the usefulness of the models we proposed
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Sylvain Bintein. Optimisation et validation de CHEMFRANCE : un modèle régional de fugacité niveau III appliqué à la France. Sciences agricoles. Université Paul Verlaine - Metz, 1996. Français. ⟨NNT : 1996METZ030S⟩. ⟨tel-01775906⟩

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