Cargando…

Highly accurate prediction of flammability limits of chemical compounds using novel integrated hybrid models

Two novel and highly accurate hybrid models were developed for the prediction of the flammability limits (lower flammability limit (LFL) and upper flammability limit (UFL)) of pure compounds using a quantitative structure–property relationship approach. The two models were developed using a dataset...

Descripción completa

Detalles Bibliográficos
Autores principales: El-Harbawi, Mohanad, Samir, Brahim Belhaouari, El blidi, Lahssen, Ben Ghanem, Ouahid
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Public Library of Science 2019
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6855467/
https://www.ncbi.nlm.nih.gov/pubmed/31725738
http://dx.doi.org/10.1371/journal.pone.0224807
_version_ 1783470401019445248
author El-Harbawi, Mohanad
Samir, Brahim Belhaouari
El blidi, Lahssen
Ben Ghanem, Ouahid
author_facet El-Harbawi, Mohanad
Samir, Brahim Belhaouari
El blidi, Lahssen
Ben Ghanem, Ouahid
author_sort El-Harbawi, Mohanad
collection PubMed
description Two novel and highly accurate hybrid models were developed for the prediction of the flammability limits (lower flammability limit (LFL) and upper flammability limit (UFL)) of pure compounds using a quantitative structure–property relationship approach. The two models were developed using a dataset obtained from the DIPPR Project 801 database, which comprises 1057 and 515 literature data for the LFL and UFL, respectively. Multiple linear regression (MLR), logarithmic, and polynomial models were used to develop the models according to an algorithm and code written using the MATLAB software. The results indicated that the proposed models were capable of predicting LFL and UFL values with accuracies that were among the best (i.e. most optimised) reported in the literature (LFL: R(2) = 99.72%, with an average absolute relative deviation (AARD) of 0.8%; UFL: R(2) = 99.64%, with an AARD of 1.41%). These hybrid models are unique in that they were developed using a modified mathematical technique combined three conventional methods. These models afford good practicability and can be used as cost-effective alternatives to experimental measurements of LFL and UFL values for a wide range of pure compounds.
format Online
Article
Text
id pubmed-6855467
institution National Center for Biotechnology Information
language English
publishDate 2019
publisher Public Library of Science
record_format MEDLINE/PubMed
spelling pubmed-68554672019-12-07 Highly accurate prediction of flammability limits of chemical compounds using novel integrated hybrid models El-Harbawi, Mohanad Samir, Brahim Belhaouari El blidi, Lahssen Ben Ghanem, Ouahid PLoS One Research Article Two novel and highly accurate hybrid models were developed for the prediction of the flammability limits (lower flammability limit (LFL) and upper flammability limit (UFL)) of pure compounds using a quantitative structure–property relationship approach. The two models were developed using a dataset obtained from the DIPPR Project 801 database, which comprises 1057 and 515 literature data for the LFL and UFL, respectively. Multiple linear regression (MLR), logarithmic, and polynomial models were used to develop the models according to an algorithm and code written using the MATLAB software. The results indicated that the proposed models were capable of predicting LFL and UFL values with accuracies that were among the best (i.e. most optimised) reported in the literature (LFL: R(2) = 99.72%, with an average absolute relative deviation (AARD) of 0.8%; UFL: R(2) = 99.64%, with an AARD of 1.41%). These hybrid models are unique in that they were developed using a modified mathematical technique combined three conventional methods. These models afford good practicability and can be used as cost-effective alternatives to experimental measurements of LFL and UFL values for a wide range of pure compounds. Public Library of Science 2019-11-14 /pmc/articles/PMC6855467/ /pubmed/31725738 http://dx.doi.org/10.1371/journal.pone.0224807 Text en © 2019 El-Harbawi et al http://creativecommons.org/licenses/by/4.0/ This is an open access article distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/4.0/) , which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.
spellingShingle Research Article
El-Harbawi, Mohanad
Samir, Brahim Belhaouari
El blidi, Lahssen
Ben Ghanem, Ouahid
Highly accurate prediction of flammability limits of chemical compounds using novel integrated hybrid models
title Highly accurate prediction of flammability limits of chemical compounds using novel integrated hybrid models
title_full Highly accurate prediction of flammability limits of chemical compounds using novel integrated hybrid models
title_fullStr Highly accurate prediction of flammability limits of chemical compounds using novel integrated hybrid models
title_full_unstemmed Highly accurate prediction of flammability limits of chemical compounds using novel integrated hybrid models
title_short Highly accurate prediction of flammability limits of chemical compounds using novel integrated hybrid models
title_sort highly accurate prediction of flammability limits of chemical compounds using novel integrated hybrid models
topic Research Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6855467/
https://www.ncbi.nlm.nih.gov/pubmed/31725738
http://dx.doi.org/10.1371/journal.pone.0224807
work_keys_str_mv AT elharbawimohanad highlyaccuratepredictionofflammabilitylimitsofchemicalcompoundsusingnovelintegratedhybridmodels
AT samirbrahimbelhaouari highlyaccuratepredictionofflammabilitylimitsofchemicalcompoundsusingnovelintegratedhybridmodels
AT elblidilahssen highlyaccuratepredictionofflammabilitylimitsofchemicalcompoundsusingnovelintegratedhybridmodels
AT benghanemouahid highlyaccuratepredictionofflammabilitylimitsofchemicalcompoundsusingnovelintegratedhybridmodels