A QSPR Model for Prediction of the Impact Sensitivities of some Nitro Compounds

Abstract

The impact sensitivity is a very important property for indicating the safety, reliability and stability of high-energy-density materials (HEDM). A quantitative structure-property relationship (QSPR) study was used for prediction of impact sensitivity of some nitro compounds. Employing the square of nitro group charge (QNO22) and OB100as the parameters, a good QSPR model was built for predicting H50of two sorts of nitro compounds. The predictive ability of the model was assessed by leave-one-out cross-validation method. The cross-validation results shows that the model is significant and stable, and its predicted accuracy is within 0.21 m. This quantitative model may be a useful tool for the design of HEDM.