New Molecular Descriptors Based Upon the Euler Equations for Chemical Graphs

DUCHOWICZ, P. R.; BUCKNUM, M. J.; CASTRO, E. A.

JOURNAL OF MATHEMATICAL CHEMISTRY

Año: 2007 vol. 41 p. 193 - 208

0259-9791

The Euler equations for the chemical graphs are an extension of such equations for the polyhedra. These equations admit several potential forms of molecular descriptors that can be used in the characterizations of the properties of polycyclic aromatic hydrocarbons (PAH) in a typical Quantitative Structure Property–Activity Relationship (QSPR-QSAR). In this paper we describe the nature of these Euler relations for hydrocarbon graphs and the descriptors they admit, applying them to predict 37 boiling points (BP), 26 n-octanol/water partition coefficients (log(kow)), and 47 retention time indexes (RI) for reversed-phase liquid chromatography analysis. Final results suggest that these new descriptors can be used to complement others in a QSPR-QSAR study. indexes (RI) for reversed-phase liquid chromatography analysis. Final results suggest that these new descriptors can be used to complement others in a QSPR-QSAR study.