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- W970345095 abstract "The regression model for octanol/water partition coefficients (Kow), is founded with only two molecular descriptors available through quantum chemical calculations: solvation free energy (delta Gs), and solvent-accessible surface area (SASA). For the properties of 47 organic compounds from 17 types, the model gives a correction coefficient (adjusted for degrees of freedom) of 0.959 and a standard error of 0.277 log unit. It is a suitable way to predict the partition properties that are related to solute-solvent interactions in the water phase." @default.
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- W970345095 date "2001-07-01" @default.
- W970345095 modified "2023-10-17" @default.
- W970345095 title "Predicting octanol/water partition coefficient using solvation free energy and solvent-accessible surface area." @default.
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