Gharagheizi, F. A QSPR model for estimation of lower flammability limit temperature of pure compounds based on molecular structure. J. Hazard. Mater. 2009, 169, 217–220.

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Gharagheizi, F. A QSPR model for estimation of lower flammability limit temperature of pure compounds based on molecular structure. J. Hazard. Mater. 2009, 169, 217–220.

QDB archive DOI: 10.15152/QDB.196   DOWNLOAD

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Property LFLT: Lower flammability limit temperature [K]

Eq.1: Model for diverse and pure compounds

Regression model (regression)

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NameTypen

R2

σ

Training settraining9370.94515.716
Validation setexternal validation2340.95015.705

Citing

When using this QDB archive, please cite (see details) it together with the original article:

  • Piir, G.; Sild, S. Data for: A QSPR model for estimation of lower flammability limit temperature of pure compounds based on molecular structure. QsarDB repository, QDB.196. 2017. http://dx.doi.org/10.15152/QDB.196

  • Gharagheizi, F. A QSPR model for estimation of lower flammability limit temperature of pure compounds based on molecular structure. J. Hazard. Mater. 2009, 169, 217–220. http://dx.doi.org/10.1016/j.jhazmat.2009.03.083

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dc.date.accessioned2017-05-11T11:39:17Z
dc.date.available2017-05-11T11:39:17Z
dc.date.issued2017-05-11
dc.identifier.urihttp://hdl.handle.net/10967/196
dc.identifier.urihttp://dx.doi.org/10.15152/QDB.196
dc.description.abstractIn this study, a quantitative structure–property relationship was presented to estimate lower flammability limit temperature (LFLT) of pure compounds. This relationship is a multi-linear equation and has six parameters. These chemical structure-based parameters were selected from 1664 molecular-based parameters by genetic algorithm multivariate linear regression (GA-MLR). Since 1171 compounds were used to develop this equation, the model can be used to estimate the LFLT of a wide range of pure compounds.
dc.publisherGeven Piir
dc.publisherSulev Sild
dc.rightsAttribution 4.0 International*
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/*
dc.titleGharagheizi, F. A QSPR model for estimation of lower flammability limit temperature of pure compounds based on molecular structure. J. Hazard. Mater. 2009, 169, 217–220.
qdb.property.endpoint1. Physical Chemical Properties 1.20. Flammabilityen_US
qdb.descriptor.applicationDRAGON 5.4en_US
bibtex.entryarticleen_US
bibtex.entry.authorGharagheizi, F.
bibtex.entry.doi10.1016/j.jhazmat.2009.03.083en_US
bibtex.entry.journalJ. Hazard. Mater.en_US
bibtex.entry.monthSep
bibtex.entry.number1-3en_US
bibtex.entry.pages217–220en_US
bibtex.entry.titleA QSPR model for estimation of lower flammability limit temperature of pure compounds based on molecular structureen_US
bibtex.entry.volume169en_US
bibtex.entry.year2009
qdb.model.typeRegression model (regression)en_US


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