Computational models for the development of safe and sustainable by design chemicals and materials (RIA)

Projects are expected to contribute to the following outcomes:

• The ‘chemicals and materials’ community will be provided with computational models supported by artificial intelligence for the design of new chemicals and materials integrating functionality and the Safe and Sustainable by Design framework[1];
• The innovation capacity of SMEs and industry will be boosted with cost effective tools to find safe and sustainable alternatives to substances of concern[2];
• Industry will lower the environmental footprint of materials and chemicals through improved production methods and optimised applications from the design phase on;
• Industry will be more agile to respond to external and internal influences, e.g., new market demands for chemicals and advanced materials, regulatory requirements or the potential shortage of currently used raw materials;
• The EU climate ambitions[3] will be supported by contributing to a decrease of greenhouse gas emissions through a more sustainable production and use of chemicals and materials;

The Commission initiative for Safe and Sustainable by Design[1] sets a framework for assessing safety and sustainability of chemicals and materials, which should be considered as a reference in the proposal.

For an effective substitution of substances of concern[5] it is crucial that the developed alternatives provide the functionality that is required of those that are replaced (e.g., water or dirt repellent properties, insulation, etc.), and have an improved safety and sustainability performance. The integration by computational modelling of the chemicals and materials functionality with the Safe and Sustainable by Design framework will have a key role in the green and digital transition of the European industry. These tools will allow the exploration of which technical solutions are the most appropriate for respecting the Safe and Sustainable by Design requirements in a cost- and policy-effective manner and thereby accelerate the innovation process for Safe and Sustainable by Design chemicals and materials.

Proposals should therefore:

• Produce innovative modelling software for the development of chemicals and materials (including advanced materials) building on high-throughput chemicals and materials characterisation facilities and relevant models and make it available and interlinked through open platforms accessible to SMEs and industry;
• Develop predictive computational models and software to forecast the sustainability performance and support the assessment of sustainability aspects for newly designed chemicals or materials, in a tiered approach, already in the early stages and along the innovation process;
• Enable the integration of materials modelling, safety and sustainability assessment tools and databases into a single workflow. Apply AI techniques for data search and missing data, including statistical analysis (sensitivity and uncertainty), in all the areas covered: modelling of the functionality, safety and sustainability assessment (including life cycle assessment);
• Address information exchange on chemicals and materials along value chains and throughout their life cycle and provide solutions for data accessibility in the different steps of the value chain for modelling/assessment purposes;
• Make developed models on chemicals, materials and their production process FAIR[6], and accompany them with a set of associated test data,
• Apply FAIR data principles. The interoperability for data sharing should be addressed, including synergies with other European projects addressing ontologies for data documentation, for example projects resulting from topic DT-NMBP-39-2020;
• Explore collaboration with existing Open Innovation Test Beds (OITBs)[7], where relevant;
• The tools should be validated against existing data. Application of the tools by external users should be tested within the project (industry and SMEs outside the project consortium, liaise eventually with projects resulting from the topic HORIZON-CL4-2024-RESILIENCE-01-24 in this Work Programme).

Proposals should indicate to which chapters of the Strategic Research and Innovation Plan for chemicals and materials[8] they would contribute.

Research should build on existing standards, where possible, and contribute to standardisation.

Proposals submitted under this topic should include a business case and exploitation strategy, as outlined in the introduction to this Destination.

A strategy for skills development should be presented, associating social partners when relevant, for developers of computational modelling and users of the models.

Projects should build on or seek collaboration with existing projects and develop synergies with other relevant European, national or regional initiatives, funding programmes and platforms, such as projects resulting from the topics HORIZON-CL4-2021-RESILIENCE-01-08, HORIZON-CL6-2023-ZEROPOLLUTION and/or HORIZON-CL4-2023-RESILIENCE-01-39. Proposals should allocate the necessary resources for collaboration with other relevant projects.

Synergies with Horizon Europe missions as relevant are encouraged.

[1] See documents defining the SSbD framework on: https://ec.europa.eu/info/research-and-innovation/research-area/industrial-research-and-innovation/key-enabling-technologies/advanced-materials-and-chemicals_en

[2] Preliminary definition as provided in the Chemicals Strategy for Sustainability: Substances “having a chronic effect for human health or the environment (Candidate list in REACH and Annex VI to the CLP Regulation) but also those which hamper recycling for safe and high quality secondary raw materials. A more detailed description is given in the Commission Proposal for an Ecodesign for Sustainable Products Regulation (30.3.2022, COM(2022) 142 final).”

[3] https://ec.europa.eu/clima/eu-action/european-green-deal/2030-climate-target-plan_en

[4] See documents defining the SSbD framework on: https://ec.europa.eu/info/research-and-innovation/research-area/industrial-research-and-innovation/key-enabling-technologies/advanced-materials-and-chemicals_en

[5] See Article 2 of the Proposal for a regulation of the European Parliament and of the Council establishing a framework for setting Ecodesign requirements for sustainable products and repealing Directive 2009/125/EC; https://ec.europa.eu/info/law/better-regulation/have-your-say/initiatives/12567-Sustainable-products-initiative_en

[6] Findable, Accessible, Interoperable, Reusable

[7] https://ec.europa.eu/info/research-and-innovation/research-area/industrial-research-and-innovation/sustainable-production-processes_en

[8] https://ec.europa.eu/info/research-and-innovation/research-area/industrial-research-and-innovation/key-enabling-technologies/advanced-materials-and-chemicals_en

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