Cheminformatics Approaches to the Analysis of Additives for Sustainable Polymeric Materials

Additives are compounds used for material to increase specific properties. When used for polymers, they extend their life and contribute to environmental sustainability. This article presents the study findings related to 24 additives-antioxidants, UV stabilizers, and quenchers-using cheminformatics methods. The compounds' characteristics (e.g., number of atoms, functional groups) were emphasized, followed by some descriptors. The Tanimoto coefficient, computed based on the maximum common structure algorithm, and the overlap coefficient indicated the degree of similarity between the molecules. The molecules were grouped by binning and hierarchical clustering (HC) based on the extracted results. In the last case, two scenarios were considered-with four (CL1-CL4) and six clusters (CL1.1, CL1.2, CL2, CL3, CL4.1, CL4.2) being built. Considering the mechanical properties of the compounds and the standard deviation and amplitude of their values, the most homogenous class was CL2 (respectively CL4.2). Considering the toxicity of additives, the highest possible negative impact on the environment is that of the compounds in CL1 and CL3. The clustering results guide the selection of additives with reduced environmental impact, thereby supporting the development of sustainable polymer formulations aligned with circular economy principles.