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

Xiaolei Li; James S M Anderson; Karl J Jobst

doi:10.1016/j.envint.2023.108388

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

Environ Int. 2024 Jan:183:108388. doi: 10.1016/j.envint.2023.108388. Epub 2023 Dec 16.

Authors

Xiaolei Li¹, James S M Anderson², Karl J Jobst³

Affiliations

¹ Department of Chemistry, Memorial University of Newfoundland, 45 Arctic Ave., St. John's, Canada A1C 5S7.
² Institute of Chemistry, National Autonomous University of Mexico, Mexico City, Mexico 04510. Electronic address: james.anderson@iquimica.unam.mx.
³ Department of Chemistry, Memorial University of Newfoundland, 45 Arctic Ave., St. John's, Canada A1C 5S7. Electronic address: kjobst@mun.ca.

PMID: 38159370
DOI: 10.1016/j.envint.2023.108388

Abstract

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.

Keywords: Conceptual density-functional theory; Environmental fate; Halogenated pollutants; Per- or polyfluoroalkyl substances; Persistent organic pollutants.

MeSH terms

Bioaccumulation
Density Functional Theory
Environmental Pollutants* / analysis
Industry
Persistent Organic Pollutants

Substances

Environmental Pollutants
Persistent Organic Pollutants