Predicting octanol/water partition coefficient using solvation free energy and solvent-accessible surface area

Article type: Research Article

Authors: Liu, Xin-hui | Wu, Chun-de | Han, Shuo-kui | Wang, Lian-sheng

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: [email protected]

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

Journal: Journal of Environmental Sciences, vol. 13, no. 3, pp. 299-303, 2001