Cl. Waller, A 3-DIMENSIONAL TECHNIQUE FOR THE CALCULATION OF OCTANOL WATER PARTITION-COEFFICIENTS, Quantitative structure-activity relationships, 13(2), 1994, pp. 172-176
Octanol-water partition coefficients, as logPs, are frequently used to
describe transportability and membrane permeability of chemical compo
unds. Because of this they represent an integral part of quantitative
structure-activity relationship (QSAR) theory. Since the analytical de
termination of logPs is a tedious process, many empirical techniques f
or their calculation have been developed. The additive fragment-based
technique, clogP, represents the most highly validated algorithm desig
ned for this purpose. However, it has been observed that clogP is inca
pable of distinguishing between structural isomers in a congeneric ser
ies of compounds. This is primarily a result of the lack of necessary
''factors'' for the characterization of the substituent effects. As an
alternative to additional parameterization of the clogP methodology,
a novel technique for the calculation of octanol-water partition coeff
icients based on three-dimensional descriptors was developed which is
capable of accurately predicting the experimentally-determined logPs f
or a congeneric series of structural isomers.