Affiliations: State Key Laboratory of Pollution Control and Resource
Reuse, Department of Environmental Science, School of the Environment, Nanjing
University, Nanjing 210093, China. E-mail: ecls@nju.edu.cn
Abstract: The regression model for octanol/water partition coefficients
(K_o_&b.omega;), is founded with only two molecular descriptors available
through quantum chemical calculations: solvation free energy (&b.Delta; G_s
), 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.
Keywords: solvation free energy, solvent-accessible surface area, quantum chemical descriptor