relation: http://eprints.imtlucca.it/1531/
title: Prioritisation of polybrominated diphenyl ethers (PBDEs)  by using the QSPR-THESAURUS web tool
creator: Tetko, Igor V.
creator: Sopasakis, Pantelis
creator: Kunwar, Prakash
creator: Brandmaier, Stefan
creator: Novoratskyi, Sergii
creator: Charochkina, Larisa
creator: Prokopenko, Volodymyr
creator: Peijnenburg, Willie J.G.M.
subject: QA75 Electronic computers. Computer science
subject: QD Chemistry
description: 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.
publisher: Fund for the Replacement of Animals in Medical Experiments
date: 2013
type: Article
type: PeerReviewed
identifier:   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)