Sustainability is an issue of growing importance in academia, industry and society. Academic research in safe, sustainable chemistry is therefore the focus of increased attention and resource, and the use of computational tools (e.g., in silico toxicity prediction) can facilitate the development of green chemistry approaches to industrially/societally relevant issues. The focus of this thesis is the application of in silico toxicity screening to a variety of different substances, including low/high molecular weight organic species, organometallic species, and inorganic species, demonstrating their potential for developing polymer-based materials with technical and medical applications that are “safe by design”.