Alternative statistical and theoretical analysis of fluorophilicity

Abstract:

We present quantitative structure-property relationships (QSPR) for the partition of 99 organic compounds between organic and fluorinated solvents. The approach consists of straightforward multivariate regression using the simplest topological molecular descriptors. We discuss how to obtain the best model for each set of molecular descriptors and show that present statistical parameters are comparable to those given by more elaborate descriptors. © 2003 Elsevier B.V. All rights reserved.

Año de publicación:

2004

Keywords:

• Statistical models
• Fluorine
• topological indices
• Structure-activity relations
• Fluorous partition coefficient

Fuente:

scopus