Details

Autor(en) / Beteiligte

• LIU Xin-hui
• WU Chun-de
• HAN Shuo-kui
• WANG Lian-sheng

Titel

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

Ist Teil von

• 环境科学学报(英文版), 2001, Vol.13 (3), p.299-303

Ort / Verlag

State Key Laboratory of Pollution Control and Resource Reuse, Department of Environmental Science, School of the Environment, Nanjing University

Erscheinungsjahr

2001

Beschreibungen/Notizen

• X131.1; 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.