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In RiskGONE, online tools have been developed to guide users through an ethical impact assessment (EIA), as part of a more encompassing modular risk governance framework. The EIA process is based on the CEN pre-standard on EIA (CEN CWA 17145-2:2017). In this poster, the possible added value of the EIA tools was analysed for addressing ethical impacts in decision making on whether or not, and how to share nanosafety data, based on limited open access information found on the internet, and incorporating responses to comments from ethics and data experts.

Computational tools have been widely used for predicting material properties in the past. Nowadays, the rapid development of computers has increased interest in these tools due to their speed and low cost compared to physical experiments. Furthermore, mixing nanomaterials with other materials to create sols, emulsions, gels, or foams can lead to improved material properties. Efficient computational screening techniques are needed to quickly discover the most promising combinations. Atomistic simulations can be used for the screening process after digitally reconstructing the systems to be investigated. However, digitally reconstructing systems containing secondary phases, such as Nanoparticles (NPs), Nanosheets (NSs), and/or Nanotubes (NTs), is not a straightforward task. NanoConstruct (http://enaloscloud.novamechanics.com/diagonal/nanotube/), a toolbox powered by the Enalos Cloud Platform (enaloscloud.novamechanics.com), has been developed to overcome this barrier. NanoConstruct uses Crystallographic Information Files available on crystallographic databases as input to geometrically reconstruct crystalline NPs, while maintaining stoichiometry by removing excess atoms on the surface. Additionally, NanoConstruct searches the OPENKIM database and selects the Force-Field (FF) that is less generic and simultaneously contains every chemical element of the NP. The option to select a different OPENKIM FF than the suggested one is also available. After the FF selection, energy minimization is applied to investigate the NP's stability, while several descriptors are calculated for subsequent Machine Learning analysis. A similar procedure is applied for the NS and NT construction.

WP04 of WorldFAIR aims to increase the FAIRness (Findability, Accessibility, Interoperability and Reusability) of nanomaterials datasets and computational models. The initial focus is on toxicity and safety-related datasets as this is where the bulk of the effort has been to date. We note that nanomaterials are a very broad category of materials, combining chemicals and materials features, and overlapping strongly with the emerging domain of advanced materials. Nanosafety is a very broad domain, covering exposure, toxicity and risk assessment and requires extensive characterisation of the pristine (as-produced) nanomaterials and their physical, chemical, biological and macromolecular transformations within the various environments in which they are present. Thus, the positioning of nanomaterials between Chemistry (WP03) and Geochemistry (WP05) is intentional, as there are strong overlaps of concepts and approaches with both, and solutions applicable to one of these domains are likely to be applicable to others also, leading to the potential for mutual learning and accelerated implementation of the FAIR concepts across these domains. This specific deliverable lays out the domain and its communities, and the various projects and contributors active in the FAIR-nanomaterials and nanosafety domain. It then presents our initial FAIR implantation Profile (FIP) which describes the current state of the field (an ‘As-Is’ FIP) and discusses the domain-specific challenges relating to nanomaterials and its FAIR landscape. The deliverable then lays out the developments needed to reach the ‘To-Be’ FIP, as the optimal approach to make nanomaterials and nanosafety data FAIR, based on current best practice across the FAIR community. We note that the As-Is FIP will be updated at the end of the WorldFAIR project, to capture: the rapid development in the field; our own efforts to enhance the number of domain-specific FAIR-enabling Resources (FERs) and FAIR-supporting resources (FSRs); FIPs underway in the aforementioned WorldFAIR Chemistry (WP03) and Geochemistry (WP05) case studies, as well as the efforts underway in the Partnership for Assessment of the Risks of Chemicals (PARC), which has a very strong FAIR data focus. Subsequent activities in WP04 will implement a case study to foster development and piloting of interoperability standards, and guidelines for increasing FAIRness in the interlinked scientific disciplines of chemical toxicity, nanomaterials toxicity and materials modelling. The FAIR mapping represents a critical step towards identifying both the domain-specific features and the general features needed to maximise nanosafety data and model FAIRness, highlighting areas for further development and standardisation especially in the domain-specific aspects such as metadata standards and ontologies. Existing ontologies have major gaps in their semantic coverage, and project-specific terminology is not fully integrated/accessible via ontology look-up services. Building on the mapping and ‘As-Is’ FIP for nanosafety, WP04 will develop an index (registry) and workflows for FAIRification of nanoinformatics tools and models (D4.2), and recommendations for nanomaterials-specific human and machine-readable provenance and persistence policies (D4.3). This nanomaterials FIP, and its subsequent iteration, form a critical part of the overarching WorldFAIR cross-domain mapping and indeed have already been integrated into D2.1 and D11.1. Visit WorldFAIR online at http://worldfair-project.eu. WorldFAIR is funded by the EC HORIZON-WIDERA-2021-ERA-01-41 Coordination and Support Action under Grant Agreement No. 101058393. &nbsp