octanol/water partition coefficient using solvation free energy and solvent-accessible surface area
The regression model for octanol/water partition coefficients (Kow ), is founded with only two molecular descriptors available through quantum chemical calculations: solvation free energy (△ Gs ), and solvent-accessible surface area (SASA). For the properties of 47 organic compounds from 17 types, the model gives a oonection 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.
作 者： LIU Xin-hui WU Chun-de HAN Shuo-kui WANG Lian-sheng 作者单位： State Key Laboratory of Pollution Control and Resource Reuse, Department of Environmental Science, School of the Environment, Nanjing University, 刊 名： 环境科学学报(英文版) ISTIC SCI 英文刊名： JOURNAL OF ENVIRONMENTAL SCIENCES 年，卷(期)： 2001 13(3) 分类号： X131.1 关键词：