The relationship between flammability limits (FL) of gas mixtures and their molecular structures was studied in this research based on the quantitative structure-property relationship (QSPR) method. The genetic algorithm (GA) was used to select an optimal subset of descriptors which show a significant contribution to the properties. The external validation, which checking the stability and predictive capability of the obtained models, was focus of this study. Three different external validations were employed to build the models. Moreover, the applicability domain for the models was also defined. The selected descriptors and obtained models were then extended to predict the FL values of existing or new mixtures based only on mixtures composition and their molecular structures.
- Flammability limit
- Gas mixtures
- Quantitative structure–property relationship