Contribution To The Molecular Lipophilicity Scale By Qspr Models Of Lipophilicity Prediction
Journal Title: International Journal of engineering Research and Applications - Year 2018, Vol 8, Issue 7
Abstract
This work deals with the prediction of the lipophilicity of forty-four (44)aromatic substances whoseexperimental values of lipophilicity are non-existent to date. Using QSPR models of lipophilicpredictionbased on empirical and quantum descriptorsat the AM1 level, the lipophilicity of these 44 molecules has been predicted by quantum chemistrymethods, thuscontributing to the increase in scale of molecularlipophilicity. The reliability of the prediction of lipophilicity by model 1 at the level of the empiricaldescriptorsis 97.84%. The prediction by the model 2 at the level of the quantum descriptors of the AM1 levelis 95.60%.
Authors and Affiliations
Ouanlo Ouattara, Mamadou Guy-Richard Kone, Thomas Sopi Affi, Kafoumba Bamba, Yafigui Traore, Nahossé Ziao
Keywords
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- EP ID EP394494
- DOI 10.9790/9622-0807015561.
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