Bhhatarai, B.; Gramatica, P. Prediction of Aqueous Solubility, Vapor Pressure and Critical Micelle Concentration for Aquatic Partitioning of Perfluorinated Chemicals. Environ. Sci. Technol. 2011, 45, 8120–8128.

QsarDB Repository

Bhhatarai, B.; Gramatica, P. Prediction of Aqueous Solubility, Vapor Pressure and Critical Micelle Concentration for Aquatic Partitioning of Perfluorinated Chemicals. Environ. Sci. Technol. 2011, 45, 8120–8128.

QDB archive DOI: 10.15152/QDB.173   DOWNLOAD

QsarDB content

Property logVP: Vapour pressure as logVP [log(mm Hg)]

Eq2: Model for perfluorinated chemicals

Regression model (regression)

Open in:QDB ExplorerQDB Predictor

NameTypen

R2

σ

Training set itraining350.9090.848
Testing set (inside of the AD) itesting172N/AN/A
Testing set (outside of the AD) itesting13N/AN/A

Property logCMC: Critical micelle concentration as logCMC [log(mol/L)]

Eq3a: Model for perfluorinated chemicals

Regression model (regression)

Open in:QDB ExplorerQDB Predictor

NameTypen

R2

σ

Training set itraining100.9730.159
Testing set (inside of the AD) itesting159N/AN/A
Testing set (outside of the AD) itesting51N/AN/A

Property logAqS: Aqueous solubility as logAqS [log(mg/L)]

Eq1: Model for perfluorinated chemicals

Regression model (regression)

Open in:QDB ExplorerQDB Predictor

NameTypen

R2

σ

Training set itraining200.7580.901
Testing set (inside of the AD) itesting173N/AN/A
Testing set (outside of the AD) itesting27N/AN/A

Citing

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

  • Piir, G. Data for: Prediction of Aqueous Solubility, Vapor Pressure and Critical Micelle Concentration for Aquatic Partitioning of Perfluorinated Chemicals. QsarDB repository, QDB.173. 2016. http://dx.doi.org/10.15152/QDB.173

  • Bhhatarai, B.; Gramatica, P. Prediction of Aqueous Solubility, Vapor Pressure and Critical Micelle Concentration for Aquatic Partitioning of Perfluorinated Chemicals. Environ. Sci. Technol. 2011, 45, 8120–8128. http://dx.doi.org/10.1021/es101181g

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dc.date.accessioned2016-02-01T09:26:06Z
dc.date.available2016-02-01T09:26:06Z
dc.date.issued2016-02-01
dc.identifier.urihttp://hdl.handle.net/10967/173
dc.identifier.urihttp://dx.doi.org/10.15152/QDB.173
dc.description.abstractThe majority of perfluorinated chemicals (PFCs) are of increasing risk to biota and environment due to their physicochemical stability, wide transport in the environment and difficulty in biodegradation. It is necessary to identify and prioritize these harmful PFCs and to characterize their physicochemical properties that govern the solubility, distribution and fate of these chemicals in an aquatic ecosystem. Therefore, available experimental data (10−35 compounds) of three important properties: aqueous solubility (AqS), vapor pressure (VP) and critical micelle concentration (CMC) on per- and polyfluorinated compounds were collected for quantitative structure−property relationship (QSPR) modeling. Simple and robust models based on theoretical molecular descriptors were developed and externally validated for predictivity. Model predictions on selected PFCs were compared with available experimental data and other published in silico predictions. The structural applicability domains (AD) of the models were verified on a bigger data set of 221 compounds. The predicted properties of the chemicals that are within the AD, are reliable, and they help to reduce the wide data gap that exists. Moreover, the predictions of AqS, VP, and CMC of most common PFCs were evaluated to understand the aquatic partitioning and to derive a relation with the available experimental data of bioconcentration factor (BCF).
dc.publisherGeven Piir
dc.rightsAttribution 4.0 International
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/
dc.titleBhhatarai, B.; Gramatica, P. Prediction of Aqueous Solubility, Vapor Pressure and Critical Micelle Concentration for Aquatic Partitioning of Perfluorinated Chemicals. Environ. Sci. Technol. 2011, 45, 8120–8128.
qdb.property.endpoint1. Physical Chemical Properties 1.3. Water solubilityen_US
qdb.property.endpoint1. Physical Chemical Properties 1.4. Vapour pressureen_US
qdb.property.endpoint6. Other (Critical micelle concentration)en_US
qdb.descriptor.applicationDRAGON 5en_US
qdb.prediction.applicationMOBY DIGS 1.2en_US
bibtex.entryarticleen_US
bibtex.entry.authorBhhatarai, B.
bibtex.entry.authorGramatica, P.
bibtex.entry.doi10.1021/es101181gen_US
bibtex.entry.journalEnviron. Sci. Technol.en_US
bibtex.entry.monthOct
bibtex.entry.number19en_US
bibtex.entry.pages8120–8128en_US
bibtex.entry.titlePrediction of Aqueous Solubility, Vapor Pressure and Critical Micelle Concentration for Aquatic Partitioning of Perfluorinated Chemicalsen_US
bibtex.entry.volume45en_US
bibtex.entry.year2011
qdb.model.typeRegression model (regression)en_US


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    Uni. Insubria (Italy), QSAR Research Unit in Environmental Chemistry and Ecotoxicology

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