Eine Plattform für die Wissenschaft: Bauingenieurwesen, Architektur und Urbanistik
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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 may bioaccumulate by other mechanisms such as protein binding. The results have provided us with a new “rule of thumb” to guide risk assessment of chemical hazards: suspected persistent organic pollutants are either too hard (η > 0.40 hartree) or too soft (α > 200 Å3). This offers a novel approach to environmental risk assessment using two fundamental properties of a molecule.
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 may bioaccumulate by other mechanisms such as protein binding. The results have provided us with a new “rule of thumb” to guide risk assessment of chemical hazards: suspected persistent organic pollutants are either too hard (η > 0.40 hartree) or too soft (α > 200 Å3). This offers a novel approach to environmental risk assessment using two fundamental properties of a molecule.
Bioaccumulative chemicals are either too hard or too soft: Conceptual density functional theory as a screening tool for emerging pollutants
Xiaolei Li (Autor:in) / James S.M. Anderson (Autor:in) / Karl J. Jobst (Autor:in)
2024
Aufsatz (Zeitschrift)
Elektronische Ressource
Unbekannt
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