On 21 May 2025, during the second day of our General Assembly in M17 in Valencia (Spain), the colleagues of NovaMechanics and Entelos (Panagiotis Kolokathis and Tassos Papadiamantis), gave an internal training to the whole consortium (approx. 25 participants) on the ChemoInformatics tools that they develop, to learn how to use them for data analysis and machine learning, run exposure scenarios, calculate atomistic desriptors, run already developed machine learning model and understanding their output (e.g. applicability domain).

During the session entitled “Investigation of Chemicals and Materials Safety through the Isalos, Enalos and Eos Cloud Platform tools and functionalities”, participants learned to use computational tools powered by the Enalos Cloud Platform, Eos Cloud Platform, and the functionalities/workflows of Isalos Analytics Platform, to predict the properties of a range of chemicals and materials for a range of case studies. Additionally, all partners discussed ideas about the applicability of these tools within the project.

Detailed program:

1. Lung Deposition – A web application developed for analyzing particle deposition in human lungs and evaluating associated hazards based on the ICRP or the MPPD model.
2. SimpleBox4Planet – This tool provides a user-friendly environment to access the SimpleBox, a multimedia mass balance model used to evaluate the fate of chemical substances in the environment. The tool includes a database with the properties of candidate substances used as PFAS alternatives.
3. MicroPlasticFate – This web application simulates the fate and behaviour of nano- and microplastics (NMPs) aross multiple environmental scales, including regional, continental and global scale, each of which consists of compartments/media of air, soil, water and sediment.
4. NanoXtract – Unique online tool for the calculation of 18 image descriptors based on Transmission Electron Microscopy (TEM) images of nanomaterials.
5. UANanoDock – It is a web-based United Atom multiscale nano-docking tool for predicting protein adsorption onto nanoparticles at a selected pH (e.g., preferential protein orientation, adsorption energy, etc).
6. Titania – Tool for the simultaneous property and toxicity prediction of sets of chemical compounds. Users can import compounds of interest by drawing molecules and inspect a 3D visualization of their molecular structures post-drawing.
7. Nanotube Construct – Tool for the digital construction of energy minimized nanotubes of single layer materials and calculation of their atomic descriptors powered by the Enalos Cloud Platform.
8. HydroNanoConstruct – Toolbox for the digital reconstruction of energy minimized metal-oxide nanoparticles, based on their CIF files and the calculation of their atomistic descriptors, in water.
9. Sbd4Skin – SbD4Skin incorporates quantitative structure-property relationship (QSPR) models for skin toxicity endpoints prediction (acute dermal toxicity, skin irritation potential, and skin sensitization potential).
10. Isalos Analytics Platform (Reference link 1 and Reference link 2) – The so-called Isalos, is a simple and user-friendly software designed to facilitate data manipulation and model development without requiring programming skills. This platform empowers non-programmers to engage in data analytics through an intuitive interface, which leverages commonly used computer functions such as menus, buttons, and spreadsheets.

Experts, researchers, and regulators came together for the Safe and Sustainable Product Design Workshop, hosted by SaferWorldbyDesign in Basel and online on 6th November 2024. The event, attended by around 50 participants (11 onsite and 40 online) from Swiss regulatory bodies, academia, and industry, focused on methods for embedding human safety, environmental protection, and sustainability in the early stages of product development.

The morning programme featured a series of lectures exploring state-of-the-art approaches and best practices, while the afternoon offered hands-on workshops where participants interacted directly with tools and data relevant to product safety and sustainability.

The SSbD4CheM project had a prominent presence throughout the day. Barry Hardy (Edelweiss Connect (EwC)) opened the event and moderated all throught the day. Project Coordinator Milica Velimirovic (VITO) opened the lecture session with an overview of the project’s Safe and Sustainable by Design (SSbD) framework. She highlighted its “learning-by-doing” approach, aimed at integrating safety and sustainability from the outset of innovation.

Indre Piragyte-Langa Oliva (EwC) delivered a lecture on Hazard Characterisation using New Approach Methods (NAMs). She emphasized the role of NAMs in moving away from traditional, animal-based testing toward more ethical, data-driven, and predictive tools. Her talk showcased how SSbD frameworks, supported by NAMs and digital workflows, can help identify harmful chemicals early, speeding up regulatory processes while ensuring safer outcomes for both humans and the environment.

Thomas Arblaster (Leiden University) introduced participants to Life Cycle Assessment (LCA) as a quantitative method to evaluate environmental impacts throughout a product’s life cycle. His session explained how tiered LCA within the SSbD framework helps guide R&D by pinpointing key sustainability questions—even when data is limited.

In the afternoon, the workshop offered a deep dive into practical applications. Indre Piragyte-Langa Oliva (EwC) led participants through a case study on hazard characterisation for cosmetic ingredients, guiding them in using public databases and prediction tools to assess and score alternative compounds.

Barry Hardy (EwC) led participants in the examination of the properties of a formulation including selecting alternatives to ingredients for a substitution. Using EwC’s risk assessment software extended to SSbD, the group was able to score each ingredient in a formulation for environmental impact to narrow down options for best selections.

Thomas Arblaster (Leiden University) conducted a hands-on session on LCA using the openLCA tool, with a case study focused on plastic bottles. Participants learned to navigate databases, set up systems, and evaluate product sustainability using real-world scenarios.

The workshop not only provided valuable training but also underlined the importance of integrating advanced tools and data from the earliest stages of product design. By combining SSbD principles with innovative methods like NAMs and LCA, the event highlighted a path forward for creating safer, more sustainable chemicals and materials.

Lecture Program

• 08.15 Welcome Coffee
• 08.45 Introduction and Overview, Barry Hardy (Edelweiss Connect)
• 09.00 Safe and Sustainable by Design Framework, Milica Velimorovic (VITO)
• 09.30 Hazard Characterisation using New Approach Methods, Indre Piragyte-Langa Oliva (Edelweiss Connect)
• 10.00 Life Cycle Assessment, Thomas Arblaster (Leiden University)
• 10.30 Coffee Break
• 11.00 Data Science and Artificial Intelligence supporting Product Design, Josef Spillner (ZHAW)
• 12.00 Swiss Public Health Perspective, Sabine Frey (Swiss Federal Office of Public Health)
• 12.30 – 13.30 Lunch

Workshop

• 13.30 Hazard Characterization, Indre Piragyte-Langa Oliva (Edelweiss Connect)
• 14.30 Product Characterization Data Management, Pascal Ankli (Edelweiss Connect)
• 15.30 Environmental Scoring of Product Ingredients, Barry Hardy (Edelweiss Connect)
• 16.00 Life Cycle Assessment of Product Materials, Thomas Arblaster (Leiden University)
• 16.45 Wrap-up Discussion & Reception