Environmental Hazard Screening of Heterocyclic Polyaromatic Hydrocarbons: Physicochemical Data and In Silico Models

Research output: Contribution to journalResearch articleContributedpeer-review

Abstract

Heterocyclic polyaromatic hydrocarbons (heterocyclic PAHs) are frequently found in the environment yet, compared to homocyclic PAHs, little attention has been paid to their environmental behavior and a comprehensive hazard assessment has not been undertaken. Surprisingly, the physicochemical data necessary to perform at least a screening-level assessment are also limited. To address this, we began by experimentally determining the physicochemical properties of heterocyclic PAHs, namely, water solubility (Sw), n-octanol-water partition coefficients (Kow), and organic carbon-water partition coefficients (Koc). The physicochemical data obtained in this study allowed for the development of clear structure-property relationships and evaluation of the predictive power of in silico models including conductor-like screening model for realistic solvation, the poly-parameter linear solvation energy relationship, and the quantitative structure-property relationship. Finally, heterocyclic and homocyclic PAHs were evaluated in terms of persistence, bioaccumulation, mobility, and toxicity to perform a screening-level comparative hazard assessment by integrating the data and evidence from multiple sources.

Details

Original languageEnglish
Pages (from-to)570-581
Number of pages12
JournalEnvironmental Science & Technology
Volume57
Issue number1
Publication statusPublished - 10 Jan 2023
Peer-reviewedYes

External IDs

Scopus 85144880162
WOS 000904505300001
Mendeley c69bcb23-d2a4-326f-aca6-2149666502c1
ORCID /0000-0001-5186-3955/work/142251464

Keywords

Research priority areas of TU Dresden

Keywords

  • environmental hazard screening, heterocyclic PAHs, hydrophobicity, mobility, water solubility, Environmental hazard screening, Mobility, Water solubility, Hydrophobicity