COMPUTER AUTOMATED LOG P CALCULATIONS BASED ON AN EXTENDED GROUP-CONTRIBUTION APPROACH

A program for the automatic calculation of the logarithm of the partition coefficient between n-octanol and water (log P) for organic compounds was developed. The log P model was derived from a multivariate regression analysis based on a database consisting of 1663 organic molecules with diverse structures. The parameters used in the model are basic functional groups and correction factors which were automatically identified by the Computer Automated Structure Evaluation (CASE) program. The CASE program was used to identify the correction terms for members of each congeneric series with large deviations. This approach was found to be better than our previously reported methodologies and accurate enough to give good log P estimations, even for the most complex molecules.