Gramatica, P.; Papa, E. Screening and Ranking of POPs for Global Half-Life: QSAR Approaches for Prioritization Based on Molecular Structure. Environ. Sci. Technol. 2007, 41, 8, 2833–2839.

QsarDB Repository

Gramatica, P.; Papa, E. Screening and Ranking of POPs for Global Half-Life: QSAR Approaches for Prioritization Based on Molecular Structure. Environ. Sci. Technol. 2007, 41, 8, 2833–2839.

QDB archive DOI: 10.15152/QDB.113   DOWNLOAD

QsarDB content

Property GHLI: Global half-life index

1: General validated correlation (2007)

Regression model (regression)   QMRF

Open in:QDB ExplorerQDB Predictor

NameTypen

R2

σ

Training settraining1250.8310.747
Validation setexternal validation1250.7930.785

Citing

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

  • Kahn, I. Data for: Screening and Ranking of POPs for Global Half-Life: QSAR Approaches for Prioritization Based on Molecular Structure. QsarDB repository, QDB.113. 2014. http://dx.doi.org/10.15152/QDB.113

  • Gramatica, P.; Papa, E. Screening and Ranking of POPs for Global Half-Life: QSAR Approaches for Prioritization Based on Molecular Structure. Environ. Sci. Technol. 2007, 41, 2833–2839. http://dx.doi.org/10.1021/es061773b

Metadata

Show simple item record

dc.date.accessioned2014-04-07T17:01:24Z
dc.date.available2014-04-07T17:01:24Z
dc.date.issued2014-04-07
dc.identifier.urihttp://hdl.handle.net/10967/113
dc.identifier.urihttp://dx.doi.org/10.15152/QDB.113
dc.description.abstractPersistence in the environment is an important criterion in prioritizing hazardous chemicals and in identifying new persistent organic pollutants (POPs). Degradation half-life in various compartments is among the more commonly used criteria for studying environmental persistence, but the limited availability of experimental data or reliable estimates is a serious problem. Available half-life data for degradation in air, water, sediment, and soil, for a set of 250 organic POP-type chemicals, were combined in a multivariate approach by principal component analysis to obtain a ranking of the studied organic pollutants according to their relative overall half-life. A global half-life index (GHLI) applicable for POP screening purposes is proposed. The reliability of this index was verified in comparison with multimedia model results. This global index was then modeled as a cumulative end-point using a QSAR approach based on few theoretical molecular descriptors, and a simple and robust regression model externally validated for its predictive ability was derived. The application of this model could allow a fast preliminary identification and prioritization of not yet known POPs, just from the knowledge of their molecular structure. This model can be applied a priori also in the chemical design of safer and alternative non-POP compounds.
dc.publisherIiris Kahn
dc.rightsAttribution 4.0 International
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/
dc.titleGramatica, P.; Papa, E. Screening and Ranking of POPs for Global Half-Life: QSAR Approaches for Prioritization Based on Molecular Structure. Environ. Sci. Technol. 2007, 41, 8, 2833–2839.
qdb.property.endpoint6. Other (Global half-life index)en_US
qdb.descriptor.applicationDRAGON 5.4en_US
qdb.prediction.applicationMOBY DIGS 1.0 betaen_US
bibtex.entryarticleen_US
bibtex.entry.authorGramatica, P.
bibtex.entry.authorPapa, E.
bibtex.entry.doi10.1021/es061773ben_US
bibtex.entry.journalEnviron. Sci. Technol.en_US
bibtex.entry.number8en_US
bibtex.entry.pages2833–2839en_US
bibtex.entry.titleScreening and Ranking of POPs for Global Half-Life: QSAR Approaches for Prioritization Based on Molecular Structureen_US
bibtex.entry.volume41en_US
bibtex.entry.year2007
qdb.model.typeRegression model (regression)en_US
qdb.model.qmrf1=Q13-22b-0015


Files in this item

NameDescriptionFormatSizeView
2007EST2833.qdb.zipValidated multilinear modelapplication/zip182.1KbView/Open
Q13-22b-0015.pdfQMRFPDF37.78KbView/Open
Files associated with this item are distributed
under Creative Commons license.

This item appears in the following Collection(s)

Show simple item record