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Nanotechnology has enabled the discovery of a multitude of novel materials exhibiting unique physicochemical (PChem) properties compared to their bulk analogues. These properties have led to a rapidly increasing range of commercial applications; this, however, may come at a cost, if an association to long-term health and environmental risks is discovered or even just perceived. Many nanomaterials (NMs) have not yet had their potential adverse biological effects fully assessed, due to costs and time constraints associated with the experimental assessment, frequently involving animals. Here, the available NM libraries are analyzed for their suitability for integration with novel nanoinformatics approaches and for the development of NM specific Integrated Approaches to Testing and Assessment (IATA) for human and environmental risk assessment, all within the NanoSolveIT cloud-platform. These established and well-characterized NM libraries (e.g. NanoMILE, NanoSolutions, NANoREG, NanoFASE, caLIBRAte, NanoTEST and the Nanomaterial Registry (>2000 NMs)) contain physicochemical characterization data as well as data for several relevant biological endpoints, assessed in part using harmonized Organisation for Economic Co-operation and Development (OECD) methods and test guidelines.
Integration of such extensive NM information sources with the latest nanoinformatics methods will allow NanoSolveIT to model the relationships between NM structure (morphology), properties and their adverse effects and to predict the effects of other NMs for which less data is available. The project specifically addresses the needs of regulatory agencies and industry to effectively and rapidly evaluate the exposure, NM hazard and risk from nanomaterials and nano-enabled products, enabling implementation of computational ‘safe-by-design’ approaches to facilitate NM commercialization.
When handling flammable and/or toxic liquids or gases, the gas dispersion following a release of substance is a scenario to be considered in the risk assessment to determine the lower flammability distance (LFD) and toxicity thresholds. In this work a comparison of different gas dispersion tools of varying complexity ranging from a simple Gaussian model over a boundary layer model (BLM) and a Lagrangian model to CFD (in this case ANSYS CFX v14) is presented. The BLM covers the special case of liquid releases with formation of a pool. It does not only solve the gas dispersion but also calculates the evaporating mass flow out of the pool. The simulation values are compared to each other and to experimental data resulting mainly from our own open air experiments covering the near field and carried out on the Test Site Technical Safety of BAM (BAM-TTS) for different release types (pool evaporation, gas release) and topologies. Other validation data were taken from literature and cover large scale experiments in the range of several 100 m.