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

QDB archive DOI: 10.15152/QDB.196   DOWNLOAD

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Property LFLT: Lower flammability limit temperature [K]

Compounds: 1171 | Models: 1 | Predictions: 2

Eq.1: Model for diverse and pure compounds

Regression model (regression)

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Name Type n

R2

σ

Training set training 937 0.945 15.716
Validation set external validation 234 0.950 15.705

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Title: Gharagheizi, F. A QSPR model for estimation of lower flammability limit temperature of pure compounds based on molecular structure. Journal of Hazardous Materials 2009, 169, 217–220.
Abstract: In 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.
URI: http://hdl.handle.net/10967/196
http://dx.doi.org/10.15152/QDB.196
Date: 2017-05-11


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