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

A program for the automatic calculation of the logarithm of the partit ion coefficient between n-octanol and water (log P) for organic compou nds was developed. The log P model was derived from a multivariate reg ression analysis based on a database consisting of 1663 organic molecu les with diverse structures. The parameters used in the model are basi c functional groups and correction factors which were automatically id entified by the Computer Automated Structure Evaluation (CASE) program . The CASE program was used to identify the correction terms for membe rs of each congeneric series with large deviations. This approach was found to be better than our previously reported methodologies and accu rate enough to give good log P estimations, even for the most complex molecules.