Predictive Modeling of the Total Deactivation Rate Constant of Singlet Oxygen by Heterocyclic Compounds

ANDREW G MERCADER; PABLO R. DUCHOWICZ; FRANCISCO M. FERNÁNDEZ; EDUARDO A. CASTRO; FRANCO M. CABRERIZO; ANDRÉS H. THOMAS

JOURNAL OF MOLECULAR GRAPHICS & MODELLING.

ELSEVIER SCIENCE INC

Año: 2009 vol. 28 p. 12 - 19

1093-3263

By means of Quantitative Structure-Property Relationships (QSPR) we perform a predictive analysis of the total deactivation rate constant (kt) for singlet oxygen by heterocyclic compounds that are widespread in biological systems and participate in highly relevant biologic functions related with photochemical processes. Our optimal linear model constructed from 41 molecular structures, which were not used previously in a QSPR study, consists of six variables, selected from more than thousand geometrical, topological, quantum-mechanical and electronic types of molecular descriptors. As a practical application of our QSPR model we estimate the unknown kt of several heterocyclic compounds that are of particular interest for further experimental studies in our research group.