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   作者單位： State Key Laboratory of Pollution Control and Resource Reuse, Department of Environmental Science, School of the Environment, Nanjing University,  刊 名： 環(huán)境科學(xué)學(xué)報(英文版)  ISTIC SCI 英文刊名： JOURNAL OF ENVIRONMENTAL SCIENCES  年，卷(期)： 2001 13(3)  分類號： X131.1  關(guān)鍵詞：  

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