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Quantitative structure-activity relationship for prediction of the toxicity of polybrominated diphenyl ether (PBDE) congeners
State Key Laboratory of Environmental Chemistry and Ecotoxicology, Research Center for Eco-Environmental Sciences, Chinese Academy of Sciences, Beijing 100085, China; RCEES; ,,,.
Department of Chemistry, Lanzhou University, Lanzhou 730000, China.
Department of Chemistry, Lanzhou University, Lanzhou 730000, China.
State Key Laboratory of Environmental Chemistry and Ecotoxicology, Research Center for Eco-Environmental Sciences, Chinese Academy of Sciences, Beijing 100085, China; RCEES; ,,,.ORCID iD: 0000-0002-5729-1908
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2006 (English)In: Chemosphere, ISSN 0045-6535, E-ISSN 1879-1298, Vol. 64, no 4, 515-524 p.Article in journal (Refereed) Published
Abstract [en]

Levels of Polybrominated diphenyl ether (PBDEs) are increasing in the environment due to their use as flame retardants. The similarities of structure to polychlorinated biphenyl (PCB) congeners suggest that they may share similar toxicological properties, such as hepatic enzyme induction. In this work, quantitative structure-activity relationship (QSAR) models were constructed based on 406 descriptors for the logarithm of toxicology index (aryl hydrocarbon receptor relative binding affinities, AhR, I) of 18 PBDE congeners. The method used for building model is the Heuristic method, which is included in comprehensive descriptors for structural and statistical analysis (CODESSA) software. The best regression model involved four descriptors, which were related to the conformational changes, atomic reactivity, molecular electrostatic field, and non-uniformity of mass distribution in a molecule of PBDEs, etc. The high square of the correlation coefficient R(2)(0.903) showed the model was satisfactory.

Place, publisher, year, edition, pages
2006. Vol. 64, no 4, 515-524 p.
Keyword [en]
Polybrominated diphenyl ethers, Quantitative structure–activity relationships, Prediction, Principal component analysis
National Category
Environmental Sciences
Identifiers
URN: urn:nbn:se:oru:diva-38480DOI: 10.1016/j.chemosphere.2005.11.061ISI: 000239381800001PubMedID: 16406101Scopus ID: 2-s2.0-33745241632OAI: oai:DiVA.org:oru-38480DiVA: diva2:764953
Available from: 2014-11-21 Created: 2014-11-07 Last updated: 2015-07-29Bibliographically approved

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CiteExportLink to record
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Citation style
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