Calculation of Lipophilicity of Organophosphate Pesticides Using Density Functional Theory.

Higher lipophilicity facilitates the passage of a substance across lipid cell membranes, the blood-brain barrier and protein binding, and may also indicate its toxicity. We proposed eight methods for predicting the lipophilicity of the 22 most commonly used organophosphate pesticides. In this work, to determine the lipophilicity and thermodynamic parameters of the solvation of pesticides, we used methods of density functional theory with various basis sets, as well as modern Grimm methods.