Bioaccumulative chemicals are either too hard or too soft: Conceptual density functional theory as a screening tool for emerging pollutants

Bioaccumulative chemicals are either too hard or too soft: Conceptual density functional theory as a screening tool for emerging pollutants

Conceptual density functional theory (CDFT) descriptors were computed to predict the environmental fate of approximately 6,000 widely used industrial chemicals. CDFT descriptors aligned with a molecule’s possible bioaccumulation mechanism, i.e., soft chemicals are lipophilic, whereas hard chemicals...

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Bibliographic Details
Main Authors: Xiaolei Li, James S.M. Anderson, Karl J. Jobst
Format: Article
Language:English
Published: Elsevier 2024-01-01
Series:Environment International
Subjects:
Conceptual density-functional theory
Persistent organic pollutants
Environmental fate
Per- or polyfluoroalkyl substances
Halogenated pollutants
Online Access:http://www.sciencedirect.com/science/article/pii/S016041202300661X

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http://www.sciencedirect.com/science/article/pii/S016041202300661X

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