Revue des Sciences Fondamentales Appliquées
Volume 2, Numéro 2, Pages 217-224
2010-07-01
Auteurs : Souyei B. .
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, δ = 0477) (R2 = 0.926,δ = 0,548) respectively.
QSPR, Model, Activity coefficient, Infinite dilution, aqueous solution, Molecular descriptors.
Souyei B.
.
Korichi M.
.
pages 166-170.
Ahmedi R.
.
Lanez T.
.
pages 1182-1192.
Ahmedi R.
.
Lanez T.
.
pages 183-193.
Benabbas Aziza
.
Belaidi Abdelaziz
.
Tremblay Diane-gabrielle
.
pages 28-52.
Zegait Rachid
.
Achour Bachir
.
pages 369-383.