Stephan Wagner is Professor for Environmental Analysis at Fresenius University of Applied Sciences (Hochschule Fresenius) (Leipzig, Germany). Within SSbD4CheM, he is leading the work package on analytical methods for visualisation, characterisation, analysis and identification of particles and organic compounds in the materials and products of the project.

Tell us a bit about yourself. What is your area of expertise?

Stephan Wagner: By training I am an environmental scientist with a focus on environmental analytics. Over the last ten years my research portfolio has expanded from environmental analysis to food, materials and consumer product analysis. My team and I develop new analytical approaches and apply them to the development of new technologies and risk assessment. We work with organic and inorganic mass spectrometry techniques. I like this area because we work very close to the application and it allows a high degree of innovation.

How does your specific work package “Analytical methods for tailored requests” contribute to the project?

SW: Our work package is designed to support the Safe-and-Sustainable-by-Design (SSbD) approach for the three case studies in the project by providing new and fit-for-purpose analytical tools. We aim to develop innovative analytical tools for imaging, nano- and microparticle characterisation, volatile organic compound (VOC) analysis and identification of unknown organic compounds in the materials and products of the project case studies. In this work package, analytical research and industrial application are very closely linked. We drive analytical innovation by considering the analytical needs of the industry in our work package.

For example, we are developing and implementing mass spectrometry-based analytical detection techniques for VOCs and applying them directly to characterise VOC emissions from vehicle interiors using state-of-the-art emission test chambers. These tests provide exposure concentration data that will be used for safety assessment of the new materials in car interiors.

What is the most exciting thing about the activities in your work package?

SW: We have been involved in many European and national projects where new analytical approaches have been developed. In SSbD4CheM, we want to not only develop and optimise new analytical approaches, but also apply them to the SSbD framework. Therefore, our partners are from research institutions and industry, which makes the work very exciting. For the next project period, we will also investigate the potential for harmonising our newly developed methods, which would make them applicable beyond the project.

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.

On 20-21 May 2025 SSbD4CheM consortium met in Valencia (Spain) for our M17 General Assembly in the facilities of ITENE, our experts in SSbD, leading the work package dealing with the sustainability assessment across the life cycle assessment (LCA).

We kicked off the meeting with a warm welcome from Carmen Sánchez (technical director of ITENE) and our coordinator, Milica Velimirovic from VITO, setting the stage for the WP presentations showcasing the progress in the project.

A special spotlight of the day was on our internal case studies in automotive, textiles, and cosmetics, where our colleagues from WOOD K plus (Claudia Pretschuh), CTCR (Eduardo Santamaría) and NIC (Ondrej Panak) updated us with the developments and findings — it was inspiring to see how SSbD is being applied across diverse sectors!

The second day of the meeting started with a pitch presentation session of some of our Early Career Researchers on their last research:

• Xiaoyu Zhang from VITO and Mansoor Ahmad Bhat from Loughborough University on their research on particle analysis in the textiles case study (washing processes). The titles of their presentations were “Tailored Analytical Approaches to Assess Microplastics and Nanoparticles Release from Textiles During Washing” and “Washing Test for Textiles”, respectively.
• Thomas Arblaster from University of Leiden on his research on the Life Cycle Assessment (LCA) (advancing the method to expand the toolbox, as well as its application, i.e., robust application of the toolbox).

After that, ITENE colleagues guided us through their impressive labs, showing us their equipment and all the different processes they are able to do!

The meeting ended with an internal training on ChemInformatics tools by our colleagues from  NovaMechanics and Entelos (Panagiotis Kolokathis and Tassos Papadiamantis).

Huge thanks to ITENE and their whole team behind for being a great host, ensuring a smooth meeting, bringing all us to Valencia and giving us a real culinary journey featuring many local specialities, where paella, of course, was not missing!!

Some highlights of the 2 sunny days in Valencia: