TITLE:
Quantum Chemistry Prediction of Molecular Lipophilicity Using Semi-Empirical AM1 and Ab Initio HF/6-311++G Levels
AUTHORS:
Ouanlo Ouattara, Nahossé Ziao
KEYWORDS:
Molecular Lipophilicity, Molecular Descriptors, Quantum Chemistry, Statistical Analysis
JOURNAL NAME:
Computational Chemistry,
Vol.5 No.1,
January
19,
2017
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.