A QSPR model for estimation of lower flammability limit temperature of pure compounds based on molecular structure

Farhad Gharagheizi

doi:10.1016/j.jhazmat.2009.03.083

A QSPR model for estimation of lower flammability limit temperature of pure compounds based on molecular structure

J Hazard Mater. 2009 Sep 30;169(1-3):217-20. doi: 10.1016/j.jhazmat.2009.03.083. Epub 2009 Mar 27.

Author

Farhad Gharagheizi¹

Affiliation

¹ Department of Chemical Engineering, Faculty of Engineering, University of Tehran, Tehran, Iran. fghara@ut.ac.ir

PMID: 19386414
DOI: 10.1016/j.jhazmat.2009.03.083

Abstract

In this study, a quantitative structure-property relationship was presented to estimate lower flammability limit temperature (LFLT) of pure compounds. This relationship is a multi-linear equation and has six parameters. These chemical structure-based parameters were selected from 1664 molecular-based parameters by genetic algorithm multivariate linear regression (GA-MLR). Since 1171 compounds were used to develop this equation, the model can be used to estimate the LFLT of a wide range of pure compounds.

MeSH terms

Fires*
Models, Chemical*
Molecular Structure
Organic Chemicals*
Quantitative Structure-Activity Relationship
Temperature*

Substances

Organic Chemicals