Density functional theory calculation of lipophilicity for organophosphate type pesticides

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...

תיאור מלא

מידע ביבליוגרפי
Main Authors: Vlahović Filip, Ivanović Saša, Zlatar Matija, Gruden Maja
פורמט: Article
שפה:English
יצא לאור: Serbian Chemical Society 2017-01-01
סדרה:Journal of the Serbian Chemical Society
נושאים:
DFT
lipophilicity
organophosphate pesticides
toxicity
partition coefficient
log KOW
גישה מקוונת:http://www.doiserbia.nb.rs/img/doi/0352-5139/2017/0352-51391700104V.pdf

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