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- W2478928184 abstract "A wide range of logP values for 67 organophosphorus pesticides possessing the various chemical structures were theoretically estimated by using parameters derived from their molecular geometries and electronic properties calculated with the MNDO-PM3 semiempirical SCF method. The multiple regression analysis showed that the logP values were satisfactorily expressed by van der Waals volume, total number of hydrogen bonding sites, and the LUMO energy. The equation correlated very well the logP values measured. Although the accuracy of the prediction is slightly lower than that of the CLOGP procedure, our method can estimate the logP values for the pesticides which could not be calculated by CLOGP because of the lack of the related fragment values." @default.
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- W2478928184 date "1995-05-05" @default.
- W2478928184 modified "2023-10-14" @default.
- W2478928184 title "Theoretical Estimation of Octanol—Water Partition Coefficient for Organophosphorus Pesticides" @default.
- W2478928184 doi "https://doi.org/10.1021/bk-1995-0606.ch004" @default.
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