Estimation of octanol/water partition coefficients using LSER parameters

Abstract

The logarithms of octanol/water partition coefficients, log Kow , were regressed against the linear solvation energy relationship (LSER) parameters for a training set of 981 diverse organic chemicals. The standard deviation for log Kow was 0.49. The regression equation was then used to estimate log Kow for a test of 146 chemicals which included pesticides and other diverse polyfunctional compounds. Thus the octanol/water partition coefficient may be estimated by LSER parameters without elaborate software but only moderate accuracy should be expected.