A New Atom-Additive Method for Calculating Partition Coefficients

Abstract

A new method is presented for the calculation of partition coefficients of solutes in octanol/water. Our algorithm, XLOGP, is based on the summation of atomic contributions and includes correction factors for some intramolecular interactions. Using this method, we calculate the log P of 1831 organic compounds and analyze the derived parameters by multivariate regression to generate the final model. The correlation coefficient for fitting this training database is 0.968, and the standard deviation is 0.37. The result shows that our method for log P estimation is applicable to quantitative structure−activity relationship studies and gives better results than other more complicated atom-additive methods.