QSPR analysis of fluorophilicity for organic compounds

Abstract:

We constructed a QSPR model from 116 organic compounds for the pbkp_rediction 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 seven-parameter 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. © 2007 Elsevier B.V. All rights reserved.

Año de publicación:

2007

Keywords:

• Molecular descriptors
• Fluorophilicity
• Replacement method
• QSPR Theory

Fuente:

scopus