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Computing infrastructure for the definition, performance testing and implementation of safe-by-design approaches in nanotechnology supply chains

Periodic Reporting for period 2 - SbD4Nano (Computing infrastructure for the definition, performance testing and implementation of safe-by-design approaches in nanotechnology supply chains)

Reporting period: 2021-10-01 to 2023-03-31

The concept and objectives of SbD4Nano are driven by the need of developing functional as well as safe ENMs and nano-enabled products (NEPs). To this end, the application of the safe by design (SbD) concept has been adopted to mitigate possible risks to human health and the environment. Nonetheless, the application of the SbD when dealing with ENMs is still in its infancy, being hampered largely by the lack of understanding of the effects of nanospecific physicochemical properties on the potential hazard and functionality, as well as an in depth analysis of exposure-material and exposure-process relationships. To address these major concerns, the main objective of SbD4nano is to develop, validate in case studies and then implement a new software platform to assist and guide industry, regulators, and civil society in the design of well-balanced safety, functionality and cost strategies aimed at reducing possible risks from ENMs and NEPs.

The new e-infrastructure is developed as a decision-making tool for the automatic generation of a SbD performance index, calculated on the basis of the combination of severity, exposure, cost and product performance scores. At a glance, the specific objectives are:
• To develop and validate a hazard profiling module for the rapid prototyping of SbD approaches to reduce toxicity
• To develop an exposure-driven new modelling framework
• To develop a cost benefit analysis algorithm to facilitate the decision-making process between risk reduction options
• To design, develop and implement a new software interface for product properties information exchange
During the second reporting period, the consortium has achieved important milestones and results, including a new version of the tool, the establishment of refined hypothesis for physical-chemical properties and functionality relationships, key issue to develop a proper approach to elucidate the parameters that determine to a major extent the functionality of ENMs and ENPs, the evaluation of the effect of surface modifiers on the release rates and toxicity and ecotoxicity behavior of targeted ENMs and NEPs, as well as the development of models to predict the exposure and hazard of ENMs and NEPs. The validation phase of the project has been conducted by means of the case studies. A summary of the main objective per WP is provided below:

1) A new web based community knowledge infrastructure.This tool includes 4 main modules: 1) web based inventory of available models, tools and guidelines to support SbD implementation, 2) a new searching engine to find relevant publications in SbD, 3) a user-friendly web interface and an API to access and import data on ENMs properties following FAIR principles, and 4) a regulatory requirements engine to support users on the identification of relevant legal provisions / WP1
2) New refined hypothesis for physical-chemical properties and functionality relationships to guide the rational design of ENMs and NEPs defined with the support of semantic web technologies and knowledge graph embedding (KGE) approaches / WP2
3) A new set of strategies to reduce toxicity based on the use of molecules with biological origen for surface modifications / WP3
4) New resources to support SbD approaches, including: 1) data on the exposure and release potential, 2) a fit-for-purpose exposure model (Nano Exposure Quantifier model (NEQ)) integrating algorithms to estimate the exposure and RMM values,3) new data on the efficiency of engineering controls based on Computational fluid dynamics (CFD) / WP4
5) A new version (0.9) of the e-infrastructure including quantitative scores for cost and exposure, and a directional approach for the severity and performance dimension based on the qualitative information on how the final performance of a product is potentially affected / WP5
6) New case study reports including detailed information on the applicability of the approaches developed to reduce hazard and toxicity / WP6
7) A new guideline on SbD integration in the risk governance framework / WP7
The main progress beyond the state of the art can be summarized in 4 pillars:
• Surface Engineering approaches to design out hazard, being based on interactions and relationships between physicochemical properties, toxicity and functionality.
• New nano-descriptors representing the physicochemical properties and/or structural diversity of nanostructures available on the market together with new curated datasets
• New nano-specific release factors to improve the accuracy of exposure / release models. A new RMM performance estimation model refined with data from computational fluid dynamics.
• SbD frameworks and tools: first e-infrastructure based on the impact on the hazard, exposure, functionality and cost of specific SbD approaches defined by end-users.


Expected results until the end of the project

• A refined version of the knowledge infrastructure, including an update of the inventory of robust and simple tools and methods for hazard / exposure profiling, as well as a refined version of the searching engine to identify published studies on SbD.
• Inventory of proven approaches, including ENMs doping, coating, functionalization, passivation and agglomeration for toxicity reduction
• A refined version of the modelling framework to predict exposure, including the fit-for-purpose nano-specific exposure model integrating the Nano Exposure Quantifier model (NEQ), the HotSpot scan to determine release and the iCFD to estimate the effectiveness of engineering controls.
• A new version (1.0) of the e-infrastructure including quantitative scores for cost and exposure, and a directional approach for the severity and performance dimension based on the qualitative information on how the final performance of a product is potentially affected
• Up-to-date library of proven SbD approaches to improve both safety and efficacy of ENMs/NEP
• Integrated e-infrastructure to access to facilitate a faster `SbD´ design, validation and implementation.

Impact: the main impact of the project will be a better understanding of the methodologies that can be applied to support risk assessment in the early stages, as well as to manage uncertainty and risks of ENMs, products and processes at the time of market introduction. The project brings the opportunity to use robust open access tools to promote the uptake of SbD approaches by the nanotechnology supply chain, reducing potential adverse effects. The impact of the project on society, EU policies and the environment continues to be a key priority for the members of the project. Sbd4Nano is expected to make a significant impact for the safe manufacturing and use of ENMs, providing stakeholders with a science-based platform to reduce both hazard and exposure. Sbd4Nano will have remarkable impact on the international nanotechnology industry, supporting SMEs and Large Companies in the selection of safer products and processes.

The project will have a strong impact on EU policies, specially REACH, considering that the promotion of the regulatory aspects is of special interest to promote the uptake of products of emerging technologies. The project will also contribute to reinforcement of the international dimension of EU research and collaboration between industry, researchers, authorities and international standardization bodies, such as OECD, ISO and CE by implementing a proper communication strategy.
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