Chemical synthesis of both bulk and fine chemicals is indispensable to the functioning of modern society. The associated industries are among the major contributors to the European Union's economy, with a workforce of more than 3 million people and annual sales reaching €760 billion (2022). However, the majority of contemporary industrial chemical processes rely on non-renewable energy and raw materials associated with negative impact on human health and environment, leading to detrimental consequences. Additionally, the annual costs associated with the use of hazardous chemicals in the EU are counted in billions of euros. To address these issues, the European Commission launched the Safe-and-Sustainable-by-Design (SSbD) framework in 2022. This voluntary framework is intended to guide the innovation process in academia and chemical industry towards green production practices, which minimize the use of substances with adverse effects on health, climate, and environment. Toxicological studies constitute a fundamental part of SSbD by evaluating potential adverse effects of chemicals and materials throughout their lifecycle. By integrating toxicological assessments early in the design process, it is possible to identify and mitigate hazards, thereby enabling the development of safer and more sustainable products. However, such assessments traditionally include time-consuming and labor-intensive hazard screening of numerous compounds. Therefore, shifting the workflow from reliance on morphological endpoints in animal testing to a mechanism-driven approach is highly attractive, including incorporation of computational modelling as well as molecular, human, and high-throughput in vitro data. At the stage of synthetic method development, the 12 principles of Green Chemistry can effectively guide the workflow towards sustainable processes. These principles include the use of renewable feedstocks together with safe and environmentally-benign reagents and solvents in chemical processes that minimize formation of waste and by-products, ultimately leading to production of inherently safe products without compromising their consumer properties. Employing catalytic processes is a key in this endeavor, as it enables more atomefficient synthesis by using a continuously regenerated mediator, which serves as a substitute for stoichiometric reagents and minimizes formation of chemical waste. Nevertheless, many catalytic transformations suffer from catalyst deactivation or degradation, and further development of robust and recyclable catalysts remains to be of great interest.