The supplementary materials of the Nanocomput report comprise:
S1: Inventory of Quantitative Structure-Property Relationship (QSPR) and Quantitative Structure-Activity Relationship (QSAR) models (Excel workbook)
S2: Model inventories for physiologically based kinetic (PBK) models, dosimetry models and environmental fate models (Excel workbooks)
S3: Individual QSPR/QSAR model descriptions in document format (pdf file).
S4: Dataset for the multi-walled carbon nanotube (MWCNT) read-across case study (Excel workbook).
Andrea Richarz
; Andrew Worth; David Asturiol; Elisabeth Joossens; Jos Bessems; Karin Aschberger; Kirsten Gerloff; Lara Lamon; Rabea Graepel; Taina Palosaari
Worth, Andrew; Aschberger, Karin; Asturiol, David; Bessems, Jos; Gerloff, Kirsten; Graepel, Rabea; Joossens, Elisabeth; Lamon, Lara; Palosaari, Taina; Richarz, Andrea (2026): Computational models for the safety assessment of nanomaterials. European Commission, Joint Research Centre [Dataset] doi: 10.2905/JRC.H7RZJGG PID: http://data.europa.eu/89h/jrc-eurl-ecvam-nanocomput
animal-free testingchemicalcomputational toxicologymodellingnanomaterialsread-acrosssafety
The compressed zip file contains 5 xls files and 1 pdf file containing the supplementary materials of the Nanocomput report: inventories of QSAR/QSPR, PBK, environmental fate models for nanomaterials; collected data for MWCNT analogues
Science Update on the European Commission Joint Research Centre Science Hub
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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).
