期刊
JOURNAL OF HAZARDOUS MATERIALS
卷 168, 期 2-3, 页码 962-969出版社
ELSEVIER
DOI: 10.1016/j.jhazmat.2009.02.122
关键词
Quantitative structure-property relationship; Lower flammability limit; Genetic algorithm; Support vector machine
资金
- National Natural Science Fund of China [50774048]
- Doctoral Program of Higher Education of China [200802910007]
- Program for New Century Excellent Talents in University [NCET-05-0505]
- Jiangsu Graduate Scientific Innovation Projects [CX07B_150z]
A quantitative structure-property relationship (QSPR) study is suggested for the prediction of lower flammability limits (LFLs) of organic compounds. Various kinds of molecular descriptors were calculated to represent the molecular structures of compounds, such as topological, charge, and geometric descriptors. Genetic algorithm was employed to select optimal subset of descriptors that have significant contribution to the overall LFL property. The novel chemometrics method of support vector machine was employed to model the possible quantitative relationship between these selected descriptors and LFL. The resulted model showed high prediction ability that the obtained root mean square error and average absolute error for the whole dataset were 0.069 and 0.051 vol.%, respectively. The results were also compared with those of previously published models. The comparison results indicate the superiority of the presented model and reveal that it can be effectively used to predict the LFL of organic compounds from the molecular structures alone. (C) 2009 Elsevier B.V. All rights reserved.
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