Prediction on impact sensitivity of nitro energetic materials by means of electrotopological state indices

The impact sensitivity of energetic nitro compounds was simulated and analyzed by means of electrotopological state (E-state) indices. A quantitative structure-property relationship (QSPR) model with 5 variables was established by using stepwise regression method. The correlation coefficient (R_adj²) and standard deviation (SD) of the model is 0.907 and 0.1713 respectively; cross validated coefficient (Q_LOO) is 0.941 and root mean square error (RMSE) is 0.1869. The model possesses better reliability, correlation degree and prediction ability. The model analysis shows that there is a better correlation between the E-state indices and the impact sensitivity of nitro compounds. The electrical state of atoms is an important influence factor of the impact sensitivity.