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Updated: Jun 17, 2026

Applying Cheminformatics to Develop a Structure Searchable Database of Analytical Methods
Published on: June 6, 2025
A novel approach using hierarchical clustering to select industrial chemicals for environmental impact assessment
Stefan Rännar1, Patrik L Andersson
1Department of Chemistry, Umea University, SE-90187 Umea, Sweden.
Abstract:
We propose a four-step strategy, based on principal component analysis and hierarchical clustering, for selecting structurally dissimilar organic substances from a list of commercial, high volume production chemicals. The selection strategy also presents alternative structures with similar characteristics, so that practical aspects of future testing can be easily addressed. The selected compounds listed in this Article are intended for further study regarding their environmental impact and as potential pollutants.
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