Provision of Integrated Computational Approaches for Addressing New Markets Goals for the Introduction of Safe-and-Sustainable-by-Design Chemicals and Materials

Project Information

PINK

Grant agreement ID: 101137809

DOI

10.3030/101137809

EC signature date 24 November 2023

Start date 1 January 2024

End date 31 December 2027

Funded under

• Digital, Industry and Space

Total cost

No data

EU contribution

€ 6 218 132,55

Coordinated by

SEVEN PAST NINE D.O.O.
Slovenia

Periodic Reporting for period 1 - PINK (Provision of Integrated Computational Approaches for Addressing New Markets Goals for the Introduction of Safe-and-Sustainable-by-Design Chemicals and Materials)

Reporting period: 2024-01-01 to 2025-06-30

Summary of the context and overall objectives of the project

Safe-and-Sustainable-by-Design (SSbD) materials and chemicals (AdMas&Chems) are a central requirement for reaching the ambitious goal of making Europe the first digitally-enabled circular, climate-neutral and sustainable economy. To facilitate SSbD adoption by industry and, by doing so, foster the twin green and digital transition of Europe’s economy, PINK’s overarching aim is to produce innovative modelling software and integrated workflows for material development, which are combined into an industry-ready open innovation platform. PINK's holistic approach (see Figure 1) supports iterative development cycles of multi-objective optimisation including criteria of all four categories relevant to SSbD: functionality, cost-efficiency, safety, and sustainability covering the complete material life cycle and value chain. This is achieved by:

• REFINE and constantly reconfirm the industrial relevance and readiness of the PINK R&I Strategy based on the needs of all and especially industry stakeholders as well as lead harmonisation and engagement with different sustainability, industry, technology, and regulatory communities.

• INNOVATE new computational approaches for AdMas&Chems development and for assessing their safety and sustainability performances by (a) integrating data and predictive models and (b) complement them with new AI techniques for data searches.

• INTEGRATE these into a computational SSbD Framework by translating industrial requirements and new market demands into decision support as well as training and skill development needs.

• PROVIDE an integrated platform, the PINKISH Platform, providing decision support based on advanced data visualisation and Generative AI technologies based on all generated data.

• FAIRIFY the information exchange along the value-chain and life cycle of AdMas&Chems by developing an advanced Interoperability Framework, sharing the corresponding approaches and FAIR tools with the communities, and making data, models, workflows and software FAIR and whenever possible publicly available.

• VALIDATE the newly developed PINK models and software as well as the PINKISH platform on two Developmental Case-Studies.

• BOOST the innovation capacity of industry in general, and that of SMEs in particular, by making all PINK innovations accessible, promoting the cost-effective tools, further demonstrate these in at least three Industrial Demonstrators, and encouraging their sharing and use through dedicated training and skills-development. This will be the starting point for implementing a business plan for commercialisation and long-term sustainability of the platform.

Work performed from the beginning of the project to the end of the period covered by the report and main results achieved so far

PINK addresses the needs of industry for assessment of new materials at the earliest stage in the development process and for balancing functionality and costs with safety and sustainability by solving a multi-objective optimisation problem. All five steps of the EU SSbD Framework are integrated into selection considerations at each stage of the development of advanced materials and chemicals (AdMas&Chems), starting with a limited set of evaluation criteria and rough estimates (low-tier methods) and moving to higher-tier methods in later stages. In this way, confidence in the predictions is continuously improved over multiple design cycles by producing new knowledge on a constantly reduced set of better performing candidates.

PINK combines computational models and a decision support system (DSS) that exploit the combined power of first-principles simulation and pre-existing data, which - in itself - is further improved by advanced artificial intelligence (AI) technology. This requires the integration of tools from different and hitherto independently developed areas (e.g. materials modelling, (nano)safety, life cycle assessment). PINK provides this integration in the form of the PINK platform and the user-facing PINK In Silico Hub based on an advanced semantic and technical Interoperability Framework, giving access to all information and knowledge, and executing SSbD workflows customisable to (a) the application area of the material, (b) their safety and sustainability concerns of existing materials to be replaced, and (c) the status of the relevant development project (from early design ideas to registration and market entry). Industry readiness of the solution will be guaranteed by by real-world testing in Developmental Case Studies and Industrial Demonstrators. The first 18 months of the project focused on the provision of modelling and simulation techniques to achieve an as-complete-as-possible coverage of criteria for all SSbD categories.

Progress beyond the state of the art and expected potential impact (including the socio-economic impact and the wider societal implications of the project so far)

PINK is taking an industry-focussed approach providing modelling and simulation methods and software for material development across the areas of functionality, process optimisation, safety and sustainability, in order to ultimately support the implementation of the SSbD Framework in all development stages performed by SMEs and large industry alike. Industry readiness of the solution will be guaranteed by improving usability, practicability, user experience, and ‘data provenance’ documentation and security and integrate these as important aspects into the development of new modelling software and decision support services. The new innovated modelling and simulation approaches, software and especially the decision support system will be both general in their application, as well as extendable to include new SSbD criteria and corresponding evaluation tools from the PINK consortium and third parties.

Even if the implementation (at least in a beta version) of the Interoperability Framework and the PINKISH services (dashboard giving access to all data and information, decision support system) is needed to achieve the full potential for boosting innovation capacities, industry and SMEs are already now able to profit from individual innovative modelling and simulation approaches addressing several individual and complex (inter-linked) design- and assessment parameters (prospective LCA, multi-objective process optimisation).

Figure 1: Schematic presentation of the PINK R&I Approach for SSbD AdMas&Chems