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Quantum Chemistry Prediction of Molecular Lipophilicity Using Semi-Empirical AM1 and Ab Initio HF/6-311++G Levels

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  1. 1 Laboratoire de Thermodynamique et de Physico-Chimie du Milieu, UFR-SFA, Université Nangui Abrogoua, Abidjan, Côte d’Ivoire
Computational Chemistry·Volume 05, Issue 1·Pages 38–50·Published 19 January 2017·DOI10.4236/cc.2017.51004
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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 eleven quantum various descriptors calculated by means of quantum chemistry methods. According to Quantitative Structure Property Relationship (QSPR) methods, 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 at AM1 and HF/6-311++G theories levels have led to establish a QSPR relation able to predict molecular lipophilicity with over 95% confidence.

KeywordsMolecular LipophilicityMolecular DescriptorsQuantum ChemistryStatistical Analysis
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