Predicting 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 (delta Gs), 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.
Liu
X H
XH
State Key Laboratory of Pollution Control and Resource Reuse, Department of Environmental Science, School of the Environment, Nanjing University, Nanjing 210093, China.
Wu
C D
CD
Han
S K
SK
Wang
L S
LS
D007700:Kinetics; D008962:Models, Theoretical; D000442:Octanols / Q000737:chemistry*; D012044:Regression Analysis; D012996:Solutions; D012997:Solvents; D013499:Surface Properties; D013816:Thermodynamics; D014867:Water / Q000737:chemistry*
D000442:Octanols; D012996:Solutions; D012997:Solvents; D014867:Water