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• W2000457705 abstract "Using our recently derived group contribution solvation (GCS) model, we have developed a predictive model for the octanol−water partition coefficient (KOW), the GCSKOW model. In this model KOW is calculated from two molecular structure parameters, which take into account the size and shape effects, and one energy parameter that determines the attractive interactions between the solute and the solvent. On the basis of quantum mechanical studies, we found that for organic solutes with a single strong functional group, all these parameters can be obtained in a group contribution manner. Consequently, we present a database here for various functional group contributions in this new, easy-to-use model. The root-mean-square deviation of the predicted log KOW from the GCSKOW model for 226 solutes is found to be 0.14 (which corresponds to 38% in KOW), which is considerably less than those from the methods of Hansch and Leo (0.18 in log KOW or 51%), KOW−UNIFAC (0.21 or 62%), and LSER (0.23 or 71%)." @default.
• W2000457705 created "2016-06-24" @default.
• W2000457705 creator A5031809402 @default.
• W2000457705 creator A5037116830 @default.
• W2000457705 date "1999-09-08" @default.
• W2000457705 modified "2023-09-25" @default.
• W2000457705 title "Prediction of Octanol−Water Partition Coefficients Using a Group Contribution Solvation Model" @default.
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• W2000457705 doi "https://doi.org/10.1021/ie990391u" @default.
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