Calculation of coefficient of sharing Octanol-Water of organic compounds using molecular descriptors

Abstract

A quantitative structure-property relationship (QSPR) study is carried out to develop correlations that relate the molecular structures of organic compounds to their Octanol- Water partition coefficients, K_ow , using molecular descriptors. The correlations are simple in application with good accuracy, which provide an easy, direct and relatively accurate way to calculate Kow. Such calculation gives us a model that gives results in remarkable correlation with the descriptors of blocks fragments of the atom-centered and functional groups (R2 = 0.949, δ = 0477) (R2 = 0.926,δ = 0,548) respectively.

Keywords: QSPR, Model, Activity coefficient, Infinite dilution, aqueous solution, Molecular descriptors