A Novel Approach Using Hierarchical Clustering To Select Industrial Chemicals for Environmental Impact Assessment
2010 (English)In: Journal of chemical information and modeling, ISSN 1549-960X, Vol. 50, no 1, 30-6 p.Article in journal (Refereed) Published
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.
IdentifiersURN: urn:nbn:se:umu:diva-30645DOI: 10.1021/ci9003255ISI: 000273794500003PubMedID: 20050708OAI: oai:DiVA.org:umu-30645DiVA: diva2:285195