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

J Environ Sci (China). 2001 Jul;13(3):299-303.

Abstract

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.

MeSH terms

  • Kinetics
  • Models, Theoretical
  • Octanols / chemistry*
  • Regression Analysis
  • Solutions
  • Solvents*
  • Surface Properties
  • Thermodynamics
  • Water / chemistry*

Substances

  • Octanols
  • Solutions
  • Solvents
  • Water