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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.

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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]

Compounds: 341 | Models: 1 | Predictions: 3

Eq.2: GA-PLS model

Regression model (regression)

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Name Type n

R2

σ

Training set training 256 0.970 0.209
Validation set external validation 85 0.966 0.220
Test set testing 1095 N/A N/A

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Title: 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.
Abstract: Logarithmic 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.
URI: http://hdl.handle.net/10967/121
http://dx.doi.org/10.15152/QDB.121
Date: 2014-10-24


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