Journal of Hazardous Materials, Vol.167, No.1-3, 507-510, 2009
Prediction of upper flammability limit percent of pure compounds from their molecular structures
In this study, a quantitative structure-property relationship (QSPR) is presented to predict the upper flammability limit percent (UFLP) of pure compounds. The obtained model is a five parameters multi-linear equation. The parameters of the model are calculated only from chemical structure. The average absolute error and squared correlation coefficient of the obtained model over all 865 pure compounds used to develop the model are 9.7%, and 0.92, respectively. (C) 2009 Elsevier B.V. All rights reserved.
Keywords:Upper flammability limit percent;Flame;Quantitative structure-property relationship (QSPR);Genetic algorithm-multivariate linear regression (GA-MLR)