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Cheminformatics Approaches to the Analysis of Additives for Sustainable Polymeric Materials
Alina Bărbulescu1, Lucica Barbeș2,3
1Department of Civil Engineering, Transilvania University of Brașov, 5 Turnului Str., 500152 Braşov, Romania.
Polymers
|June 13, 2025
Summary
This study used cheminformatics to analyze polymer additives like antioxidants and UV stabilizers. Clustering identified homogenous groups, guiding the selection of environmentally sustainable additives for circular economy principles.
Area of Science:
- Polymer Science
- Computational Chemistry
- Materials Science
Background:
- Additives enhance polymer properties, extending material lifespan and promoting sustainability.
- Antioxidants, UV stabilizers, and quenchers are crucial polymer additives.
- Cheminformatics offers powerful tools for analyzing chemical compound properties and relationships.
Purpose of the Study:
- To analyze the characteristics and similarities of 24 polymer additives using cheminformatics.
- To group these additives based on their properties and structural similarities.
- To identify additives with reduced environmental impact for sustainable polymer formulations.
Main Methods:
- Utilized cheminformatics methods to extract compound characteristics and descriptors.
- Calculated molecular similarity using Tanimoto coefficient and overlap coefficient.
- Applied binning and hierarchical clustering (HC) to group additives into distinct classes.
Main Results:
- Hierarchical clustering resulted in four (CL1-CL4) and six (CL1.1, CL1.2, CL2, CL3, CL4.1, CL4.2) clusters.
- CL2 (or CL4.2) represented the most homogenous class based on mechanical properties.
- CL1 and CL3 contained additives with the highest potential negative environmental impact due to toxicity.
Conclusions:
- Clustering results provide a basis for selecting polymer additives with lower environmental impact.
- This research supports the development of sustainable polymer formulations.
- Findings align with and contribute to the principles of a circular economy.
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