MODELING OF LOGP FOR HYDROCARBON COMPOUNDS

Abstract

ABSTRACT A method for calculation of partition coefficient LogP is introduced. The method is based on an atomic additive scheme. LogP value is obtained as a sum of individual contributions of each atom of the molecule. The atom contributions called increments correspond to atom classes derived on the base of local atomic properties. Increment values are calculated by means of linear regression applied for a set of hydrocarbon compounds. Test results are presented and discussed