Abstract

A customizable in silico tool (SusTool) for generating high resolution mass spectrometry (HRMS) suspect screening lists, specifically designed for the detection of hazardous organic compounds in various environmental compartments, was created. A database consisting of similar to 32 000 environmentally relevant organic compounds was constructed, including data on their physicochemical properties, environmental fate characteristics, and endocrine disruption potential, along with emissions and quantity indices. Welldefined customized suspect lists were generated by systematic ranking using a scoring and weighting procedure. For demonstration purposes, three suspect screening lists were created, one for water (SLWater) and two for biota covering less (SLBiota Kow<5 ) or more hydrophobic chemicals (SLBiota Kow>3). Scrutiny of overlaps between compounds within these lists and the SusDat database (20 suspect lists comprising similar to 58 000 compounds compiled by the Norman network) showed that approximately half of the compounds in the three suspect lists were also listed in one of the SusDat database lists. This indicates that SusTool is able to include highly relevant emerging pollutants, but also captures other compounds of potential concern that have been less well studied or not yet investigated. Overall, our in silico prioritization approach enables systematic creation of suspect screening lists and provides new opportunities for suspect screening for environmentally relevant compounds. (C) 2019 The Authors. Published by Elsevier Ltd.

Keywords

Suspect screening; Suspect screening; Physicochemical properties; Endocrine-disrupting chemicals (EDCs); Prioritization of compounds; Modeling; Database

Published in

Chemosphere
2019, Volume: 222, pages: 904-912

SLU Authors

• Tröger, Rikard

  • Department of Aquatic Sciences and Assessment, Swedish University of Agricultural Sciences
    

• Wiberg, Karin

  • Department of Aquatic Sciences and Assessment, Swedish University of Agricultural Sciences
    

• Ahrens, Lutz

  • Department of Aquatic Sciences and Assessment, Swedish University of Agricultural Sciences
    

• Dürig, Wiebke

  • Department of Aquatic Sciences and Assessment, Swedish University of Agricultural Sciences
    

Sustainable Development Goals

Ensure availability and sustainable management of water and sanitation for all
Ensure healthy lives and promote well-being for all at all ages


UKÄ Subject classification

Analytical Chemistry
Environmental Sciences


Publication identifier

DOI: https://doi.org/10.1016/j.chemosphere.2019.02.021

Permanent link to this page (URI)

https://res.slu.se/id/publ/98621