Gajewicz, A.; Haranczyk, M.; Puzyn, T. Predicting logarithmic values of the subcooled liquid vapor pressure of halogenated persistent organic pollutants with QSPR: How different are chlorinated and brominated congeners?. Atmos. Environ. 2010, 44, 11, 1428–1436.

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Gajewicz, A.; Haranczyk, M.; Puzyn, T. Predicting logarithmic values of the subcooled liquid vapor pressure of halogenated persistent organic pollutants with QSPR: How different are chlorinated and brominated congeners?. Atmos. Environ. 2010, 44, 11, 1428–1436.

QDB archive DOI: 10.15152/QDB.121   DOWNLOAD

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Property logPL: Liquid vapor pressure [Pa]

Eq.2: GA-PLS model

Regression model (regression)

Open in:QDB ExplorerQDB Predictor

NameTypen

R2

σ

Training settraining2560.9700.209
Validation setexternal validation850.9660.220
Test settesting1095N/AN/A

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  • Piir, G. Data for: Predicting logarithmic values of the subcooled liquid vapor pressure of halogenated persistent organic pollutants with QSPR: How different are chlorinated and brominated congeners?. QsarDB repository, QDB.121. 2014. http://dx.doi.org/10.15152/QDB.121

  • Gajewicz, A.; Haranczyk, M.; Puzyn, T. Predicting logarithmic values of the subcooled liquid vapor pressure of halogenated persistent organic pollutants with QSPR: How different are chlorinated and brominated congeners?. Atmos. Environ. 2010, 44, 1428–1436. http://dx.doi.org/10.1016/j.atmosenv.2010.01.041

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dc.date.accessioned2014-10-24T10:48:31Z
dc.date.available2014-10-24T10:48:31Z
dc.date.issued2014-10-24*
dc.identifier.urihttp://hdl.handle.net/10967/121
dc.identifier.urihttp://dx.doi.org/10.15152/QDB.121
dc.description.abstractLogarithmic values of the subcooled liquid vapor pressure (log PL) were estimated for 1436 polychlorinated and polybrominated congeners of benzenes, biphenyls, dibenzo-p-dioxins, dibenzofurans, diphenyl ethers and naphthalenes by employing the Quantitative Structure-Property Relationships (QSPR) approach. The QSPR model developed with GA-PLS technique was characterized by satisfactory goodness-of-fit, robustness and the external predictive performance (R2_Y = 0.970, Q2_CV = 0.970, Q2_Ext = 0.966, RMSE_C = 0.21, RMSE_CV = 0.22 and RMSE_P = 0.22). The externally validated model has been applied to predict subcooled liquid vapor pressure of uninvestigated halogenated persistent organic pollutants. Moreover, a simple arithmetic relationship between logarithmic values of subcooled liquid vapor pressures in pairs of chloro- and bromo-analogues has been found. This relationship can be used for estimating log PL of a brominated compound, whenever log PL of its chlorinated counterpart is known, without necessity of performing any time-consuming computations.
dc.publisherGeven Piir
dc.rightsAttribution 4.0 International
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/
dc.titleGajewicz, A.; Haranczyk, M.; Puzyn, T. Predicting logarithmic values of the subcooled liquid vapor pressure of halogenated persistent organic pollutants with QSPR: How different are chlorinated and brominated congeners?. Atmos. Environ. 2010, 44, 11, 1428–1436.
qdb.property.endpoint1. Physical Chemical Properties 1.4. Vapour pressureen_US
qdb.descriptor.applicationMOPAC 2009en_US
qdb.prediction.applicationPLS Toolbox 5.2en_US
bibtex.entryarticleen_US
bibtex.entry.authorGajewicz, A.
bibtex.entry.authorHaranczyk, M.
bibtex.entry.authorPuzyn, T.
bibtex.entry.doi10.1016/j.atmosenv.2010.01.041en_US
bibtex.entry.journalAtmos. Environ.en_US
bibtex.entry.monthApr
bibtex.entry.number11en_US
bibtex.entry.pages1428–1436en_US
bibtex.entry.titlePredicting logarithmic values of the subcooled liquid vapor pressure of halogenated persistent organic pollutants with QSPR: How different are chlorinated and brominated congeners?en_US
bibtex.entry.volume44en_US
bibtex.entry.year2010
qdb.model.typeRegression model (regression)en_US


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  • Original publications
    University of Gdansk (Poland), Faculty of Chemistry, Laboratory of Environmental Chemometrics

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