Octanol/water partition coefficients expressed in terms of solute molecular surface areas and electrostatic potentials

Abstract

For 70 molecules of various types and sizes, it is shown that their experimental octanol/water partition coeffiicients can be represented quantitatively in terms of the solute's molecular surface area in conjunction with two statistically-based quantities calculated from its surface electrostatic potential; the latter are the average deviation of the potential and its total variance. An ab initio SCF approach was used to compute STO-3G * -optimized geometries and STO-5G * electrostatic potentials