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

Reporting period: 2020-04-01 to 2021-09-30

The use of engineered nanomaterials (ENMs) is growing continuously due to the increasing number of applications of nanotechnology, promoting the development of a new generation of smart products and processes.
Due to its potential to develop new added value products, a staggering number of ENMs is already available on the market, however, along with the benefits, there is an on-going debate about their potential effects on the human health or the environment.
Under this context, the concept and objectives of SbD4Nano are driven by the need of developing functional as well as safe engineered nanomaterials (ENMs) and nano-enabled products (NEPs). To this end, the application of the safe by design (SbD) concept has been adopted as a way to mitigate possible risks to human health and the environment. T
Despite current efforts to implement the SbD concept, 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 - such as size, shape and surface chemistry - on the potential hazard and functionality, as well as an in depth analysis of exposure-material and exposure-process relationships.
In order 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 nano-enabled products.
The new e-infrastructure is developed as a decision-making tool for the automatic generation of a Safe-by-Design performance index, calculated on the basis of the combination of severity, exposure, cost and product performance scores. At a glance, the specific objectives are:
• O1. To develop and validate a hazard profiling module for the rapid prototyping of SbD approaches to reduce toxicity
• O2. To develop an exposure-driven new modelling framework
• O3. To develop a cost benefit analysis algorithm to facilitate the decision-making process between risk reduction options
• O4. To design, develop and implement a new software interface for product properties information exchange
The research and development work conducted within the first reporting period has been focused on: 1) the identification and analysis of available tools, publications and initiatives to support industry on the definition of safe by design strategies, 2) the selection and experimental analysis of suitable surface modifiers 3) the compilation of available levels of exposure, identifying robust data of risk management measures implemented, and 4) design and development of the first version of the e-infrastructure.
The overall work conducted can be summarized as follows:
1. Development of the safe-by-design repository with up to 289 elements, including databases, release and exposure information, tools and methods for exposure, hazard and risk assessment, tools and documents for socio-economic assessment and cost-benefit analysis, as well as documents and reports on regulatory requirements (WP1);
2. Development of semantic bioactivity landscape to support the definition of potential relationships between the structure of ENMs and its functionality (WP2);
3. Characterization of targeted ENMs employing several techniques for their size, morphology, chemical composition and other physicochemical properties of interest for SbD purposes (WP3);
4. Functionalization of carbon-based NMs, including graphene oxide (GO) and carbon nanofibers, with an improvement in cytotoxic behaviour to certain levels (WP3);
5. Finalization of the data gaps analysis concerning exposure and release data, revealing that new studies are needed for identifying the nature and extent of the exposure to ENMs and nanoparticle-containing fragments (WP4);
6. First version of the e-infrastructure developed considering the functionality, workflow and architecture defined in close cooperation with stakeholders (WP5);
7. Definition of the main stakeholder needs, and definition of key performance indicators (KPIs) to support the validation of the outcomes of the project
8. Development of the project web site and dissemination materials, including scientific publications (WP7);
9. Participation in international events, mainly workshops and conferences (WP7)
Progress beyond the state of the art
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.
• Computational toxicity modelling and prediction algorithms: new nano-descriptors representing the physicochemical properties and/or structural diversity of nanostructures available on the market together with new curated datasets
• Exposure assessment: 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 the end-users.
In summary, Sbd4Nano intends to be a reference tool, which will harmonise the methods and tools for SbD implementation, promoting integrated tools for selecting proper strategies to reduce the hazard and exposure while considering the product performance.
Expected results until the end of the project
The expected results of the project are detailed below:
• Inventory of robust and simple tools and methods for hazard profiling
• Inventory of proven approaches, including ENMs doping, coating, functionalization, passivation and agglomeration for toxicity reduction
• New modelling framework to predict exposure and estimate the effectiveness of engineering controls (ECs) and personal protective equipment (PPE)
• Safe, structured and trustworthy information exchange tool on the monetary cost of SbD strategies
• Safe, structured and trustworthy information exchange tool on the functionality of ENMs/NEPs to stablish a functionality-material relationships library
• 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.
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, considering that the promotion of the regulatory aspects is also of special interest to promote the uptake of products of emerging technologies. Sbd4Nano outcomes will be of direct value for REACH, considering a close cooperation with EU services involved in REACH adaptations and guidelines.
The project will also contribute to reinforcement of the international dimension of EU research and collaboration between industry, researchers, authorities and international standardisation bodies, such as OECD, ISO and CE by implementing a proper communication strategy.