Do you know what nanomaterials are? You may not, but they’re all around you – in both nature and, increasingly, as engineered materials. Put quite simply, they are particles at an extremely small scale. They exhibit different characteristics than the same material at a larger size, such as increased strength, chemical reactivity or conductivity. These properties hold great potential across a range of industries, including fashion, healthcare and automotive. But as they become an important part of many products, industry, regulatory agencies and consumers are asking: are they safe?

This question was at the heart of a recent Compass article, Small potential. The article looked at the SmartNanoTox project, funded by the European Union through the Horizon 2020 program, a collaboration between academics and industry professionals. The project is developing an approach to screening nanomaterials for toxicity, taking into account the underlying mechanisms that can make them dangerous. Dassault Systèmes is among the project’s partners. We talked with Dr. Marc Meunier, a Fellow at our BIOVIA brand who has has vast career experience in the computational modelling of materials. His research interests include the simulation of polymeric materials for use in membrane technology, pharmaceutically active molecules, and materials informatics.

3DPerspectives: The SmartNanoTox (SNT) project was founded to study safety in nanomaterials. Can you share why this is needed?

Dr. Marc Meunier: The toxicity of engineered nanomaterials is not fully understood. As manufacturers are increasingly using such materials in their products, the EU has funded multiple research projects like the SNT to assess the risks they might pose.

3DP: How is Dassault Systèmes and the BIOVIA Science Council involved with the SNT project?

MM: Through our BIOVIA team, Dassault Systèmes has helped the SNT project members apply our advanced modeling and simulation tools, such as Materials Studio, to better understand nanoparticles and compute their phys-chem properties. Using these tools, statistical models called Quantitative Structure-Activity Relationships – also known as QSARs – can be established to predict the potential toxicity of a given nanomaterial. The QSARs can then be implemented in our predictive science tools to be used by our customers: researchers in the field. In addition, materials-specific interatomic potentials, known as Forcefields, were developed by various partners during the project. These could also be implemented in future software releases of our products.

3DP: What are you most excited to see come out of the project?

MM: A key component of the SNT project is discovering the interactions between toxicologists, experimentalists (in-vivo and in-vitro) and simulation experts. Being able to give a toxicological risk-assessment based on the data from all sources is really nice! Thanks to this partnership, we can really give a global picture of these materials and their effect on human bodies. I’m also looking forward to using these learnings to advance our software, so that eventually our customers will be able to run their own models to predict toxicological effects of nanoparticles, This will open up innovative uses of these materials in many ways, across a range of industries.