Can Empirical Descriptors Reliably Predict Molecular Lipophilicity ? A QSPR Study Investigation
Journal Title: International Journal of engineering Research and Applications - Year 2017, Vol 7, Issue 5
Abstract
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.
Authors and Affiliations
Ouanlo OUATTARA, Thomas Sopi AFFI, Mamadou Guy-Richard KONE, Kafoumba BAMBA, Nahossé ZIAO
Keywords
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- EP ID EP391111
- DOI 10.9790/9622-0705015056.
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