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

作　　者：LIU Xin hui, WU Chun de, HAN Shuo kui, WANG Lian sheng(State Key Laboratory of Pollution Control and Resource Reuse, Department of Environmental Science, School of the Environment, Nanjing University, Nanjing 210093, China. 

出　　处：《Journal of Environmental Sciences》2001年第3期299-303,共5页环境科学学报（英文版）

基　　金：TheNationalNaturalScienceFoundationofChina (No .2 9837180 )andtheResearchFoundationfortheDoctoralProgramofHigherEducationofChi

摘　　要：The regression model for octanol/water partition coefficients ( K ow ), is founded with only two molecular descriptors available through quantum chemical calculations: solvation free energy (Δ 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.The regression model for octanol/water partition coefficients ( K ow ), is founded with only two molecular descriptors available through quantum chemical calculations: solvation free energy (Δ 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.

关 键 词：solvation free energy solvent  accessible surface area quantum chemical descriptor 

分 类 号：X131.2[环境科学与工程—环境科学]