QSPR Analysis of Fluorophilicity for Organic Compounds

MERCADER, ANDREW G.; DUCHOWICZ, PABLO R.; SANSERVINO, MIGUEL A.; FERNÁNDEZ, FRANCISCO M.; CASTRO, EDUARDO A.

JOURNAL OF FLUORINE CHEMISTRY

Elsevier

Año: 2007 vol. 128 p. 484 - 492

0022-1139

We constructed a QSPR model from 116 organic compounds for the prediction of fluorophilicity. The 1268 theoretical descriptors explored by means of linear regressions, encoding different aspects of the topological, geometrical, and electronic molecular structure, lead to an optimal sevenparameter equation with a correlation coefficient R = 0.9807 and cross-validation parameter Rl-15%-o = 0.9677. As a more realistic and practical application of present optimal QSPR model, it is applied to the estimation of the fluorophilicity of 69 non-yet synthesized molecular structures.R = 0.9807 and cross-validation parameter Rl-15%-o = 0.9677. As a more realistic and practical application of present optimal QSPR model, it is applied to the estimation of the fluorophilicity of 69 non-yet synthesized molecular structures.