| Thursday, November 21, 2019 @ 11:00 am EST — Thursday, November 21, 2019 @ 12:00 pm EST | ||||
| The role of materials modelling in nanosafety assessment 1Pietro Asinari*, 2Alicja Mikołajczyk, 3Effie Marcoulaki, 4Miguel A. Bañares 1Multi-Scale ModeLing Lab (SMaLL), Politecnico di Torino, Torino, Italy 2Laboratory of Environmental Chemometrics, University of Gdansk, Gdansk, Poland 3Institute of Nuclear and Radiological Sciences & Technology, Energy and Safety, National Centre for Scientific Research “Demokritos”, Greece 4Institute for Catalysis, ICP, CSIC, Madrid, Spain *Corresponding author In the NanoInformaTIX project, we aim to develop and implement multiscale, bottom up methods to assess (eco-)toxicity of Engineered Nanomaterials (ENM) design; model advanced descriptors and implement a Safe-by-Design approach. The relationships between the basic ENM descriptors and the interactions and their outcomes are often non-trivial and depend on the exact history of the ENM distribution in the corresponding medium, including the timeline and the sequence of events. Hence materials modelling may benefit the understanding and rationalization of (eco-)toxicity. Specifically, we will use quantum chemical and atomistic Molecular Dynamics (MD) simulations to describe the ENM structure and surface properties, such as hydration energy and interaction with building elements of biomolecules, and to parameterise the mesoscopic models. The interaction with building elements of biomolecules will require to extend the classical Derjaguin-Landau-Verwey-Overbeek (DLVO) theory, in order to take into account the discrete effects of water and hence to overcome the limits of the continuum theory. In particular, the quantum and atomistic simulations will allow us to compute the Potentials of Mean Force (PMF) of ENM systematically. Moreover, the role of electrolytes will be revealed in order to mimic realistic conditions in the organism or environmental fluids. Then, the PMFs will be used in mesoscopic (coarse-grained) MD simulations to study the aggregation kinetics of the ENM in aqueous solution, in particular the complexation with biomolecules (e.g. produce aggregation rates). Finally, continuum/mean field models will be used to evaluate integral properties of the materials and the medium, such as surface charge. The material modeling outcomes, and the resulting models for exposure-dose and dose-response, will enable the development of reverse engineering tools towards safe-by-design nanomaterials. Acknowledgements: NanoInformaTIX project has received funding from the European Union’s Horizon 2020 research and innovation programme under grant agreement No 814426. Pietro Asinari, Ph.D. Full Professor of Heat and Mass Transfer Politecnico di Torino - Department of Energy Corso Duca degli Abruzzi, 24, 10129 Turin - ITALY |
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