QSPR Study on Impact Sensitivity of Nitroaromatic Compounds

摘要：

A quantitative structure-property relationship (QSPR) model was constructed for 74 nitroaromatic compounds. The genetic function approximation (GFA) was employed to select optimal subset of descriptors that have significant contribution to the impact sensitivity from various calculated descriptors and for fitting the possible relationship existed between the selected 9 descriptors and impact sensitivity. The squared correlation coefficients (R2) together with correlation coefficient of the leave-one-out cross validation (Q2 LOO) of the model are 0.903 and 0.875, respectively. The model is highly statistically significant, and the robustness as well as internal prediction capability of which is satisfactory. The results show that the predicted impact sensitivity values are in good agreement with the experimental data.

关键词： quantitative structure-property relationship genetic function approzimation impact sensitivity nitroaromatic compounds

作者: WANG Rui JIANG Juncheng PAN Yong

作者单位: Jiangsu Key Laboratory of Urban and Industrial Safety, Institute of Safety Engineering,Nanjing University of Technology, Nanjing 210009, Jiangsu, China

会议类型: 国际会议

会议名称: 2009 International Autumn Seminar on Propellants,Ezplosives and Pyrotechnics(2009国际推进剂、炸药、烟火技术秋季研讨会)

会议地点: 昆明

会议语种:英文

页码: 1-6

在线出版日期: 2009-09-22（万方平台首次上网日期，不代表论文的发表时间）