Sangster Research Laboratories (1989) Suite M-3, 1270 Sherbrooke ST. West, Montreal, Quebec, Canada H3G 1H7. Received July 21, Revised Manuscript January 30.

has been cited by the following article:

• 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.