Estimatingn-Octanol/Water Partition Coefficients from the Autocorrelation Method

Abstract

A log P model was derived from a stepwise regression analysis based on a training set of 800 organic molecules presenting highly diverse structures. Chemicals were described by means of the autocorrelation method using the structural fragmental values of Rekker. Our approach was shown to be simpler and more efficient than the classical method of Rekker which generally requires the use of correction factors for calculating log P values.