A Novel Approach Using Hierarchical Clustering To Select Industrial Chemicals for Environmental Impact Assessment

作者:Rannar Stefan; Andersson Patrik L*
来源:Journal of Chemical Information and Modeling, 2010, 50(1): 30-36.
DOI:10.1021/ci9003255

摘要

We propose a four-step strategy, based oil 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.

  • 出版日期2010-1