CALCUL DE COEFFICIENT DE PARTAGE OCTANOL-EAU DES COMPOSES ORGANIQUES EN UTILISANT DES DESCRIPTEURS MOLECULAIRES B Souyei

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, Kow ,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) (R2 = 0.926) respectively.