Fast prediction of minimum ignition energy from molecular structure using simple QSPR model

Minimum ignition energy (MIE) is a critical parameter when characterizing flammable and explosive chemicals, and it is well known that experimental tests of MIE are very dangerous and costly. In this study, a fast and simple quantitative structure-property relationship (QSPR) model was built successfully based on the existing experimental data. All molecular descriptors were calculated at the semi-empirical level (AM1) using Gaussian 09 and multiple linear regression (MLR) analysis was performed to develop the model. It was validated to be qualified in goodness of fit, internal robustness and external predictive ability. Compared with the expensive B3LYP/6-31G(d) model published before, this simple model presents the advantage of less time consuming with a sufficient high accuracy.