Categorizing chlordecone potential degradation products to explore their environmental fate
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- 作者：Pierre Benoita ; pierre.benoit@grignon.inra.fr" class="auth_mail" title="E-mail the corresponding author ; Laure Mamya ; Ré ; mi Servienb ; Ziang Lia ; Eric Latrillec ; Virginie Rossardc ; Fabienne Bessacd ; Dominique Patureauc ; Fabrice Martin-Laurente
- 关键词：Organochlorine pesticides ; Biodegradation ; Molecular modeling ; Partial least squares
- 刊名：Science of the Total Environment
- 出版年：2017
- 出版时间：1 January 2017
- 年：2017
- 卷：574
- 期：Complete
- 页码：781-795
- 全文大小：1424 K
文摘
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TyPol, an in silico typology, was used to categorize 170 organochlorine molecules.
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Clustering used both molecular descriptors and environmental behaviour.
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Parent and transformation products represented various chemical families.
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20 chlordecone putative transformation products (TPs) were categorized.
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Combining two clustering allowed assessing the potential fate of chlordecone TPs.