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QSPR Study for Estimation of Density of Some Aromatic Explosives by Multiple Linear Regression Approach
Author(s) -
Luan Feng,
Liu Huitao,
Wen Yingying,
Li Qingzhong,
Zhang Xiaoyun,
Sun Jiazhong
Publication year - 2010
Publication title -
propellants, explosives, pyrotechnics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.56
H-Index - 65
eISSN - 1521-4087
pISSN - 0721-3115
DOI - 10.1002/prep.200800091
Subject(s) - quantitative structure–activity relationship , explosive material , linear regression , molecular descriptor , basis (linear algebra) , computational chemistry , stability (learning theory) , biological system , quantum chemical , mathematics , chemistry , computer science , statistics , stereochemistry , machine learning , molecule , organic chemistry , biology , geometry
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 ( R 2 =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.