When pharmaceuticals end up in the environment, they can pose a threat to the ecosystem because their intrinsic chemical properties have been designed to affect human and/or microbial cellular functions. It is therefore crucial to understand and anticipate the environmental risk of pharmaceuticals, and, in a best-case scenario, to design new pharmaceuticals that are readily biodegradable and non-hazardous to the environment. To assess this risk at an early stage of the drug development process, we will provide in silico and in vitro solutions to estimate degradation half-lives of pharmaceutical molecules.
As a part of the PREMIER project, we are developing novel computational approaches to predict degradation half-lives of pharmaceuticals under diverse environmental conditions. PREMIER, which stands for “Prioritisation and Risk Evaluation of Medicines in the EnviRonment”, is a partnership between European universities, regulatory agencies, and industrial partners.
The overall objective of the PREMIER project is three-fold: It comprises an environmental risk assessment of legacy pharmaceuticals, the identification of potential hazards in the development of pharmaceuticals with the objective to shift drug development towards the “benign by design” principle, and the improvement of data accessibility to academia and industry.
Our contribution to this project will first involve the creation of a database with relevant biodegradation data on legacy pharmaceuticals, centered around the existing enviPath framework. Furthermore, the development of read-across approaches will allow us to extrapolate degradation metrics from low-cost and time-efficient sludge experiments to the more laborious sediment studies. Finally, we will implement novel cheminformatic methods to predict biodegradation half-lives of pharmaceutical compounds in the environment.