Prediction of distribution coefficient using microconstants

poster · 17 years ago
by József Szegezdi, Ferenc Csizmadia (ChemAxon)
Calculator Plugins (logP logD pKa etc...)

A new method has been developed for predicting the octanolwater distribution coefficient of organic molecules. The prediction of log based on empirically calculated micro ionization constants, p , and micro partition coefficients, logp.

The micro ionization constant is obtained from empirically calculated partial charge distribution of a molecule. The calculation of micro partition coefficient, logD , is based on atomic fragment values. Micro partition coefficient of ionized microspecies, also calculated from atomic fragment values. The ionic strength and zwitterionic effect on log is also included in the log calculation.

227th ACS National Meeting, Anaheim, California · March 28 - April 1, 2004