Can Empirical Descriptors Reliably Predict Molecular Lipophilicity ? A QSPR Study Investigation
Ouanlo Ouattara, Sopi Thomas Affi, Mamadou Guy-Richard Koné, Kafoumba Bamba, Nahossé Ziao · International Journal of Engineering Research and Applications · 2017
Reliable prediction of lipophilicity in organic compounds involves molecular descriptors determination.In this work, the lipophilicity of a set of twenty-three molecules has been determined using up to seven various empirical descriptors.According to Quantitative Structure Property Relationship (QSPR) method, a first set of fourteen molecules was used as training set whereas a second set of nine molecules was used as test set.Calculations made with empirical descriptors, after a severe statistical analysis, have led to establish a QSPR relation able to predict molecular lipophilicity with over 95% confidence.