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A Novel Approach Using Hierarchical Clustering To Select Industrial Chemicals for Environmental Impact Assessment
Umeå University, Faculty of Science and Technology, Chemistry.
Umeå University, Faculty of Science and Technology, Chemistry.
2010 (English)In: Journal of chemical information and modeling, ISSN 1549-960X, Vol. 50, no 1, 30-6 p.Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
American Chemical Society , 2010. Vol. 50, no 1, 30-6 p.
Identifiers
URN: urn:nbn:se:umu:diva-30645DOI: 10.1021/ci9003255ISI: 000273794500003PubMedID: 20050708OAI: oai:DiVA.org:umu-30645DiVA: diva2:285195
Available from: 2010-01-11 Created: 2010-01-11 Last updated: 2010-01-25Bibliographically approved

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Rännar, StefanAndersson, Patrik L

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