title: Predicting octanol/water partition coefficient using solvation free energy and solvent-accessible surface area.
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.
authors.affiliation: State Key Laboratory of Pollution Control and Resource Reuse, Department of Environmental Science, School of the Environment, Nanjing University, Nanjing 210093, China.
authors.forename: X H
authors.initials: XH
authors.lastname: Liu
authors.forename: C D
authors.initials: CD
authors.lastname: Wu
authors.forename: S K
authors.initials: SK
authors.lastname: Han
authors.forename: L S
authors.initials: LS
authors.lastname: Wang
mesh_terms: D007700:Kinetics; D008962:Models, Theoretical; D000442:Octanols / Q000737:chemistry*; D012044:Regression Analysis; D012996:Solutions; D012997:Solvents; D013499:Surface Properties; D013816:Thermodynamics; D014867:Water / Q000737:chemistry*
chemical_list: D000442:Octanols; D012996:Solutions; D012997:Solvents; D014867:Water