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Investigating the OECD database of per- and polyfluoroalkyl substances - chemical variation and applicability of current fate models

Chelcea, Ioana C. and Ahrens, Lutz and Örn, Stefan and Mucs, Daniel and Andersson, Patrik L. (2020). Investigating the OECD database of per- and polyfluoroalkyl substances - chemical variation and applicability of current fate models. Environmental Chemistry. 17 , 498-508
[Research article]

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Abstract

Environmental context A diverse range of materials contain organofluorine chemicals, some of which are hazardous and widely distributed in the environment. We investigated an inventory of over 4700 organofluorine compounds, characterised their chemical diversity and selected representatives for future testing to fill knowledge gaps about their environmental fate and effects. Fate and property models were examined and concluded to be valid for only a fraction of studied organofluorines.Many per- and polyfluoroalkyl substances (PFASs) have been identified in the environment, and some have been shown to be extremely persistent and even toxic, thus raising concerns about their effects on human health and the environment. Despite this, little is known about most PFASs. In this study, the comprehensive database of over 4700 PFAS entries recently compiled by the OECD was curated and the chemical variation was analysed in detail. The analysis revealed 3363 individual PFASs with a huge variation in chemical functionalities and a wide range of mixtures and polymers. A hierarchical clustering methodology was employed on the curated database, which resulted in 12 groups, where only half were populated by well-studied compounds thus indicating the large knowledge gaps. We selected both a theoretical and a procurable training set that covered a substantial part of the chemical domain based on these clusters. Several computational models to predict physicochemical and environmental fate related properties were assessed, which indicated their lack of applicability for PFASs and the urgent need for experimental data for training and validating these models. Our findings indicate reasonable predictions of the octanol-water partition coefficient for a small chemical domain of PFASs but large data gaps and uncertainties for water solubility, bioconcentration factor, and acid dissociation factor predictions. Improved computational tools are necessary for assessing risks of PFASs and for including suggested training set compounds in future testing of both physicochemical and effect-related data. This should provide a solid basis for better chemical understanding and future model development purposes.

Authors/Creators:Chelcea, Ioana C. and Ahrens, Lutz and Örn, Stefan and Mucs, Daniel and Andersson, Patrik L.
Title:Investigating the OECD database of per- and polyfluoroalkyl substances - chemical variation and applicability of current fate models
Series Name/Journal:Environmental Chemistry
Year of publishing :2020
Volume:17
Page range:498-508
Number of Pages:11
Publisher:CSIRO PUBLISHING
ISSN:1448-2517
Language:English
Publication Type:Research article
Article category:Scientific peer reviewed
Version:Published version
Copyright:Creative Commons: Attribution-Noncommercial-No Derivative Works 4.0
Full Text Status:Public
Subjects:(A) Swedish standard research categories 2011 > 1 Natural sciences > 105 Earth and Related Environmental Sciences > Environmental Sciences (social aspects to be 507)
URN:NBN:urn:nbn:se:slu:epsilon-p-109026
Permanent URL:
http://urn.kb.se/resolve?urn=urn:nbn:se:slu:epsilon-p-109026
Additional ID:
Type of IDID
DOI10.1071/EN19296
Web of Science (WoS)000584698600004
ID Code:19106
Faculty:NJ - Fakulteten för naturresurser och jordbruksvetenskap
VH - Faculty of Veterinary Medicine and Animal Science
Department:(NL, NJ) > Dept. of Aquatic Sciences and Assessment
(VH) > Department of Biomedical Science and Veterinary Public Health
Deposited By: SLUpub Connector
Deposited On:03 Dec 2020 17:23
Metadata Last Modified:15 Jan 2021 19:19

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