Multi-walled carbon nanotubes are currently used in numerous industrial applications and products, therefore fast and accurate evaluation of their biological and toxicological effects is of utmost importance. Computational methods and techniques, previously applied in the area of cheminformatics for the prediction of adverse effects of chemicals, can also be applied in the case of nanomaterials (NMs), in an effort to reduce expensive and time-consuming experimental procedures.
In this context, a validated and predictive nanoinformatics model has been developed for the accurate prediction of the biological and toxicological profile of decorated multi-walled carbon nanotubes. The nanoinformatics workflow was fully validated according to the OECD principles before it was released online via the Enalos Cloud platform (http://enaloscloud.novamechanics.com/EnalosWebApps/CNT/). The web-service is a ready-to-use, user-friendly application whose purpose is to facilitate decision making, as part of a safe-by-design framework for novel carbon nanotubes. Thus, it represents a useful tool within a safety-by-design framework and can contribute to the reduction of in vivo experiments and their replacement by in vitro and in due course only in silico experiments.
Video tutorial: https://www.youtube.com/watch?v=BLuG-LwuQ1E&feature=youtu.be
- Provided by: NovaMechanics Ltd.
- Type: Predictive modelling, Safe-by-design
- Applicability domain: Based on molecular descriptors
- Topic: Data analysis
- Contact: Antreas Afantitis
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