NANOCOMP´s multidisciplinary approach will employ computational and experimental methodologies, aiming to make a step forward in the nanosafety assessment and safe by design of MCNMs and HARNs.
Multiscale modelling tools and procedures
NANOCOMP will predict nanoparticle descriptors for MCNMs and HARNs from first principles calculations and will use this information for developing suitable nanoQSAR models. DFT methods will be applied using VASP and SIESTA softwares. Molecular dynamics simulations, with non-reactive and reactive approaches, will be used for the study of the interaction with biological systems, such as plasma membranes, or environment, such as water medium, using ACEMD software for large-scale simulations using GPU-based modelling. Computational fluid dynamics for MCNMs and HARNs transport and fate will be carried out using ANSYS and/or OPENFOAM softwares. Finite elements analysis will be developed using COMSOL Multiphysics software. Matematical models connecting different time scales will be developed using MATLAB software.
Physicochemical characterization instruments and procedures
NANOCOMP will generate high-value physicochemical data, relevant for regulatory purposes, using instruments and methodologies adapted to those proposed by GRACIOUS and REACH.
XRD analysis will be used to determine the selected NMs crystallinity; ICP-MS and CHNS will be employed to study NMs composition; TEM, SEM and AFM will be used to study particle size and shape; ATR-FTIR, SEM-EDX and Raman will be used to study NMs surface chemistry; and water solubility will be studied through filtration followed by ICP-MS. Many of the mentioned instruments and methodologies have been successfully applied during the last years by the UIC 305 research team for the characterization of nanoparticles and nanofibers.
On-site exposure assessment
An initial screening will be done to identify hotspots for the different scenario settings based on on-site collected information, including data obtained via handheld equipment. Subsequently, stationary campaigns will be undertaken to gather detailed information for the exposure characterisation, including background and environmental conditions. This will be done using the standardised format as described by ECHA guidance documents (R12, R13, R14) and based on the recommendations established in ISO/TR 12885:2018.
MCNMs and HARNs hazard assessment protocols and methodologies
WP4 will cooperate with WP2 and WP5 on obtaining, applying and evaluating advanced nano-tailored testing protocols (SOP & draft OECD GL/GD). In vitro human cell toxicity of MCNMs and HARNs will be assessed for relevant endpoints to predict NMs toxicity at molecular and cellular level, and will include biological effects and standard readouts such as inflammation, cytotoxicity, discriminate irritation and sensitisation, oxidative stress as indicator for biological reactivity, and genotoxicity, following protocols developed by the research team along the last years . State-of-the art human in vitro models will be used to monitor the effects of selected MCNMs and HARNs on different exposure routes, using the alveolar type-II cell line A549 (inhalatory exposure), reconstructed human epidermis (RhE) (dermal exposure), and the colorectal adenocarcinoma HT-29 cell line (gastrointestinal exposure) to determine cytotoxicity.
Ecotoxicity assays using relevant invertebrate models from different environmental compartments will be done following OECD guidelines (e.g. OECD202/211).
LCA methodologies and procedures
Environmental LCA of selected industrial cases will follow international standards, inventory flows (e.g. energy consumption, emissions, waste), collected from the industrial demonstrations, and will be translated into environmental impacts, such as climate change, ecotoxicity, human toxicity or resource scarcity. Life Cycle Costing (LCC) assessment will include capital expenses for installations, and operational costs (materials, labour, maintenance) and end of life costs, among others. Social- Organisational LCA (SOLCA) will allow to understand the social impacts that the production of the selected industrial cases can induce on the different stakeholders involved in the life cycle of the product (workers, consumers, communities, value chain, society). A comprehensive methodology will be developed following the Guidelines and Methodology Sheets provided by the UNEP/UNEP-SETAC related to SLCA and OLCA, in accordance with the LCA and LCC systems in terms of goal and scope, inventory and boundaries. Previous efforts of the industries in this regard (GRI, ISO 26000 compliance, among others) will be considered for this assessment.