Title: Evaluation of the availability and applicability of computational approaches in the safety assessment of nanomaterials: Final report of the Nanocomput project
Authors: WORTH ANDREWASCHBERGER KARINASTURIOL BOFILL DAVIDBESSEMS JOSEPHGERLOFF KIRSTEN BRITTAGRAEPEL RABEAJOOSSENS ELISABETHLAMON LARAPALOSAARI TAINARICHARZ ANDREA
Publisher: Publications Office of the European Union
Publication Year: 2017
JRC N°: JRC106386
ISBN: 978-92-79-68709-9 (print)
978-92-79-68708-2 (online)
ISSN: 1018-5593 (print)
1831-9424 (online)
Other Identifiers: EUR 28617 EN
OP KJ-NA-28617-EN-C (print)
OP KJ-NA-28617-EN-N (online)
URI: http://publications.jrc.ec.europa.eu/repository/handle/JRC106386
DOI: 10.2760/911484
10.2760/248139
Type: EUR - Scientific and Technical Research Reports
Abstract: This is the final report of the Nanocomput project, the main aims of which were to review the current status of computational methods that are potentially useful for predicting the properties of engineered nanomaterials, and to assess their applicability in order to provide advice on the use of these approaches for the purposes of the REACH regulation. Since computational methods cover a broad range of models and tools, emphasis was placed on Quantitative Structure-Property Relationship (QSPR) and Quantitative Structure-Activity Relationship (QSAR) models, and their potential role in predicting NM properties. In addition, the status of a diverse array of compartment-based mathematical models was assessed. These models comprised toxicokinetic (TK), toxicodynamic (TD), in vitro and in vivo dosimetry, and environmental fate models. Finally, based on systematic reviews of the scientific literature, as well as the outputs of the EU-funded research projects, recommendations for further research and development were also made. The Nanocomput project was carried out by the European Commission’s Joint Research Centre (JRC) for the Directorate-General (DG) for Internal Market, Industry, Entrepreneurship and SMEs (DG GROW) under the terms of an Administrative Arrangement between JRC and DG GROW. The project lasted 39 months, from January 2014 to March 2017, and was supported by a steering group with representatives from DG GROW, DG Environment and the European Chemicals Agency (ECHA).
JRC Directorate:Health, Consumers and Reference Materials

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