fate assessment

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The QSPR-THESAURUS: The Online Platform of the CADASTER Project

Stefan Brandmaier, Willie Peijnenburg, Mojca K. Durjava, Boris Kolar, Paola Gramatica, Ester Papa, Barun Bhhatarai, Simona Kovarich, Stefano Cassani, Partha Pratim Roy, Magnus Rahmberg, Tomas Öberg, Nina Jeliazkova, Laura Golsteijn, Mike Comber, Larisa Charochkina, Sergii Novotarskyi, Iurii Sushko, Ahmed Abdelaziz, Elisa D’Onofrio, Prakash Kunwar, Fiorella Ruggiu and Igor V. Tetko

The aim of the CADASTER project (CAse Studies on the Development and Application of in Silico Techniques for Environmental Hazard and Risk Assessment) was to exemplify REACH-related hazard assessments for four classes of chemical compound, namely, polybrominated diphenylethers, per and polyfluorinated compounds, (benzo)triazoles, and musks and fragrances. The QSPR-THESAURUS website (http://qspr-thesaurus.eu) was established as the project’s online platform to upload, store, apply, and also create, models within the project. We overview the main features of the website, such as model upload, experimental design and hazard assessment to support risk assessment, and integration with other web tools, all of which are essential parts of the QSPR-THESAURUS.
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Prioritisation of Polybrominated Diphenyl Ethers (PBDEs) by Using the QSPR-THESAURUS Web Tool

Igor V. Tetko, Pantelis Sopasakis, Prakash Kunwar, Stefan Brandmaier, Sergii Novoratskyi, Larysa Charochkina, Volodymyr Prokopenko and Willie J.G.M. Peijnenburg

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.
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