Toward Application and Implementation of in Silico Tools and Workflows within Benign by Design Approaches

To avoid adverse side effects of chemicals, pharmaceuticals, and their transformation products (TPs) in the environment, substances should be designed to fully mineralize in the environment at their end-of-life while ensuring a degree of stability as needed for their application. These considerations should be implemented at the very beginning of chemical's and pharmaceutical's design (Benign by Design, BbD) to meet requirements set by planetary boundaries and upcoming legal frameworks (e.g., Chemicals Strategy for Sustainability towards a Toxic-Free Environment by the European Commission (EC)). In silico tools are already being implemented in the drug discovery process and the assessment of chemicals and pharmaceuticals. The advantage of which is avoiding or at least minimizing animal testing and chemical waste due to experimental testing as well as reducing the time to market. However, in the literature, there are just a few examples of how in silico tools could be implemented in the BbD process. Therefore, this study suggests a workflow supporting practitioners designing new environmentally mineralizing chemicals and pharmaceuticals. This would also result in a much faster and less expensive process than starting with repetitive synthesis and subsequent experimental testing to improve the compounds' properties.

Automated summary

To prevent adverse effects of chemicals and pharmaceuticals in the environment, substances should be designed for full mineralization at the end of their life with the use of computational tools to reduce animal testing and chemical waste.