Prediction of Lower Flammability Limits for Binary Hydrocarbon Gases by Quantitative Structure-A Property Relationship Approach.

Abstract

The lower flammability limit (LFL) is one of the most important parameters for evaluating the fire and explosion hazards of flammable gases or vapors. This study proposed quantitative structure−property relationship (QSPR) models to predict the LFL of binary hydrocarbon gases from their molecular structures. Twelve different mixing rules were employed to derive mixture descriptors for describing the structures characteristics of a series of 181 binary hydrocarbon mixtures. Genetic algorithm (GA)-based multiple linear regression (MLR) was used to select the most statistically effective mixture descriptors on the LFL of binary hydrocarbon gases. A total of 12 multilinear models were obtained based on the different mathematical formulas. The best model, issued from the norm of the molar contribution formula, was achieved as a six-parameter model. The best model was then rigorously validated using multiple strategies and further extensively compared to the previously published model. The results demonstrated the robustness, validity, and satisfactory predictivity of the proposed model. The applicability domain (AD) of the model was defined as well. The proposed best model would be expected to present an alternative to predict the LFL values of existing or new binary hydrocarbon gases, and provide some guidance for prioritizing the design of safer blended gases with desired properties.