Density functional theory calculation of lipophilicity for organophosphate type pesticides

Density functional method with continuum solvation model is used for calculation of partition coefficient logKOW and determination of lipophilicity of 22 most frequently used organophosphate type pesticides. Excellent agreement with experimental data is obtained using three different den...

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Bibliographic Details
Main Authors: Vlahović Filip, Ivanović Saša, Zlatar Matija, Gruden Maja
Format: Article
Language:English
Published: Serbian Chemical Society 2017-01-01
Series:Journal of the Serbian Chemical Society
Subjects:
Online Access:http://www.doiserbia.nb.rs/img/doi/0352-5139/2017/0352-51391700104V.pdf