| Autor: |
Xiaolei Li, James S.M. Anderson, Karl J. Jobst |
| Jazyk: |
angličtina |
| Rok vydání: |
2024 |
| Předmět: |
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| Zdroj: |
Environment International, Vol 183, Iss , Pp 108388- (2024) |
| Druh dokumentu: |
article |
| ISSN: |
0160-4120 |
| DOI: |
10.1016/j.envint.2023.108388 |
| Popis: |
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. |
| Databáze: |
Directory of Open Access Journals |
| Externí odkaz: |
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Full Text from ScienceDirect