Estimation of octanol/water partition coefficients using LSER parameters

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.