QSPR Study for Estimation of Density of Some Aromatic Explosives by Multiple Linear Regression Approach
Feng Luan, Huitao Liu, Yingying Wen, Qingzhong Li, Xiaoyun Zhang, Jiazhong Sun · Propellants Explosives Pyrotechnics · 2009
Abstract A quantitative structure‐property relationship (QSPR) model was proposed on the basis of the molecular structure of 43 aromatic explosives and their density. The best linear model composed of five molecular descriptors which were selected from 522 constitutional, geometrical, topological, and quantum‐mechanical types of descriptors. Statistical characteristics of the multiple linear model (R2=0.892, F=60.95, RMS=0.0539, AARD=2.41%) indicated satisfactory stability and predictive ability. The model may give some insight into the main structural factors that modulate the density of the investigated compounds.