On 28 May 2025, an internal online workshop was held under the SSbD4CheM project for a duration of two hours. The session was organized by the Edelweiss Connect (EwC) team and attended by members of the entire consortium. The aim of the workshop was to provide an overview and hands-on demonstration of the SSbD tools implemented within the SSbD4CheM Knowledge Sharing Portal, supporting safer and sustainable by design (SSbD) assessments.
Detailed program:
The first part introduced the SSbD framework and presented how the newly developed tools can support the first step of the assessment process by increasing automation and simplifying user interaction.
The second part focused on AI-assisted resources designed to facilitate knowledge discovery and extraction. One highlighted tool was the SDS Toolbox, which enables users to search for Safety Data Sheets (SDS) online using a CAS number or IUPAC name, and to automatically parse and extract structured data from SDS PDF files. This toolbox integrates an end-to-end pipeline combining the search (SDS-FIND) and extraction (SDS-STRUCT) components into a single seamless process [DOI: 10.5281/zenodo.16735362].
Another tool introduced during the workshop was PubChemPal, developed to facilitate efficient access, retrieval, and management of chemical data from PubChem for SSbD applications. PubMed ChemInsight is an intuitive web-based tool designed to help researchers efficiently retrieve and analyze scientific literature related to specific compounds and their interactions [DOI: 10.5281/zenodo.14771565].
Several notebooks were also integrated into the portal to support the project such as the dataset for CLP classification, ecotoxicological endpoints, as well as chemical similarity search on repeated dose toxicity studies, and repeated dose toxicity studies.
The next part introduced SmartSafety, an operational safety assessment and decision-support tool designed to manage and evaluate product safety through a centralized repository of ingredient and formulation data. The system can interoperate with other platforms to enhance the performance of human health assessments such as Margin of Safety (MOS) and Quantitative Risk Assessment (QRA) calculations as well as to estimate environmental impact indicators. A new module has been incorporated to specifically support SSbD-related evaluations.
NAMs Test Method Documentation was also addressed, which provides a template and database for the systematic documentation of in vitro methods. This resource enables linking test methods to their respective readiness levels and incorporates a review workflow to ensure quality and traceability.
The following sections addressed the Physical–Chemical Characterisation Workflow and the use of workflow software for documenting SSbD steps. The Physical–Chemical Characterisation Workflow presented the process for organizing and managing protocols and associated datasets. This workflow supports the generation of harmonized and traceable data, ensuring consistency across different stages of assessment and facilitating integration with other SSbD components.
Subsequently, the use of workflow documentation tools was demonstrated to illustrate the SSbD process through the ASPA-supported NGRA workflow. The extension of this workflow to SSbD enables a step-by-step visualization of the entire assessment, guiding users through each phase and ensuring the required documentation is linked to the corresponding decision points. This structured approach enhances transparency, reproducibility, and communication of the assessment outcomes within the SSbD framework.
Workshop materials:
- The slides will be available soon
- The recording will be available soon
