title: Prioritisation of polybrominated diphenyl ethers (PBDEs) by using the QSPR-THESAURUS web tool.
abstract: 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 that allows the calculation of the environmental risk of chemical compounds from a web interface. The environmental fate of compounds in the aquatic compartment is assessed by using the SimpleBox model, while adverse effects on the aquatic compartment 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.
authors.affiliation: Institute of Structural Biology, Helmholtz-Zentrum München - German Research Centre for Environmental Health (GmbH), Munich, Germany. itetko@vcclab.org
authors.forename: Igor V
authors.initials: IV
authors.lastname: Tetko
authors.forename: Pantelis
authors.initials: P
authors.lastname: Sopasakis
authors.forename: Prakash
authors.initials: P
authors.lastname: Kunwar
authors.forename: Stefan
authors.initials: S
authors.lastname: Brandmaier
authors.forename: Sergii
authors.initials: S
authors.lastname: Novoratskyi
authors.forename: Larysa
authors.initials: L
authors.lastname: Charochkina
authors.forename: Volodymyr
authors.initials: V
authors.lastname: Prokopenko
authors.forename: Willie J G M
authors.initials: WJ
authors.lastname: Peijnenburg
mesh_terms: D000818:Animals; D055768:Halogenated Diphenyl Ethers / Q000633:toxicity*; D020407:Internet; D021281:Quantitative Structure-Activity Relationship; D018570:Risk Assessment
chemical_list: D055768:Halogenated Diphenyl Ethers