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J Hazard Mater. 2007 Mar 22;141(3):803-7. Epub 2006 Jul 27.

Novel correlation for predicting impact sensitivity of nitroheterocyclic energetic molecules.

Author information

1
Department of Chemistry, Malek-ashtar University of Technology, Shahin-shahr P.O. Box 83145/115, Islamic Republic of Iran. mhkeshavarz@mut-es.ac.ir

Abstract

A novel correlation is introduced for predicting impact sensitivity of a variety nitroheterocyclic molecular types, such as nitropyridines, nitroimidazoles, nitropyrazoles, nitrofurazanes, nitrotriazoles and nitropyrimidines. This approach is based on elemental composition and two structural parameters of C(a)H(b)N(c)O(d) nitroheterocyclic energetic compounds. The results for mentioned compounds are compared with complex neural networks computations which use compositional and topological descriptors. Root mean square (rms) of deviation of different nitroheterocyclic molecules including nitropyridines, nitroimidazoles, nitropyrazoles, nitrofurazanes, nitrotriazoles and nitropyrimidines are 58 and 71cm for new correlation and neural networks computations methods, respectively.

PMID:
16956725
DOI:
10.1016/j.jhazmat.2006.07.046
[Indexed for MEDLINE]
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