A new group contribution-based model for estimation of lower flammability limit of pure compounds

J Hazard Mater. 2009 Oct 30;170(2-3):595-604. doi: 10.1016/j.jhazmat.2009.05.023. Epub 2009 May 15.

Abstract

In the present study, a new method is presented for estimation of lower flammability limit (LFL) of pure compounds. This method is based on a combination of a group contribution method and neural networks. The parameters of the model are the occurrences of a new collection of 105 functional groups. Basing on these 105 functional groups, a feed forward neural network is presented to estimate the LFL of pure compounds. The average absolute deviation error obtained over 1057 pure compounds is 4.62%. Therefore, the model is an accurate model and can be used to predict the LFL of a wide range of pure compounds.

MeSH terms

  • Algorithms
  • Chemical Industry / instrumentation*
  • Databases, Factual
  • Electronics
  • Fires / prevention & control*
  • Hazardous Substances / analysis*
  • Models, Chemical
  • Neural Networks, Computer
  • Safety

Substances

  • Hazardous Substances