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Prioritisation of polybrominated diphenyl ethers (PBDEs) by using the QSPR-THESAURUS web tool

Tetko, Igor V. and Sopasakis, Pantelis and Kunwar, Prakash and Brandmaier, Stefan and Novoratskyi, Sergii and Charochkina, Larisa and Prokopenko, Volodymyr and Peijnenburg, Willie J.G.M. Prioritisation of polybrominated diphenyl ethers (PBDEs) by using the QSPR-THESAURUS web tool. ATLA. Alternatives to laboratory animals, 41 (1). pp. 127-135. ISSN 0261-1929 (2013)

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The prioritisation of chemical compounds is important for the identification of those chemicals that represent the highest threat to the environment. As part of the CADASTER project (http://www.cadaster.eu), we developed an online web tool, which allows the calculation of the environmental risk of chemical compounds from a web interface. The environmental fate of compounds in the aquatic environment is assessed by using the SimpleBox model, while adverse effects on the aquatic environment are assessed by the Species Sensitivity Distribution approach. The main purpose of this web tool is to exemplify the use of quantitative structure–activity relationships (QSARs) to support risk assessment. A case study of QSAR integrated risk assessment of 209 polybrominated diphenyl ethers (PBDEs) demonstrates the treatment and influence of uncertainty in the predicted physicochemical and toxicity parameters in probabilistic risk assessment.

Item Type: Article
Uncontrolled Keywords: fate assessment, hazard assessment, multimedia models, online tools, risk assessment
Subjects: Q Science > QA Mathematics > QA75 Electronic computers. Computer science
Q Science > QD Chemistry
Research Area: Computer Science and Applications
Depositing User: Ms T. Iannizzi
Date Deposited: 21 Mar 2013 08:05
Last Modified: 05 Mar 2014 15:50
URI: http://eprints.imtlucca.it/id/eprint/1531

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