Identifying further chemicals of emerging arctic concern based on ‘in silico’ screening of chemical inventories
In the past 12 years several studies have screened lists of thousands of chemicals available in the industrial chemical inventories of the European Union, the USA and Canada with the goal of identifying and prioritizing chemicals which are persistent (P), bioaccumulative (B) and toxic (T). Most stud...
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KeAi Communications Co., Ltd.
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ftdoajarticles:oai:doaj.org/article:957c56c6d226499e9d1a14fa6398e387 2023-05-15T15:00:40+02:00 Identifying further chemicals of emerging arctic concern based on ‘in silico’ screening of chemical inventories Derek Muir Xianming Zhang Cynthia A. de Wit Katrin Vorkamp Simon Wilson 2019-01-01T00:00:00Z https://doi.org/10.1016/j.emcon.2019.05.005 https://doaj.org/article/957c56c6d226499e9d1a14fa6398e387 EN eng KeAi Communications Co., Ltd. http://www.sciencedirect.com/science/article/pii/S240566501830026X https://doaj.org/toc/2405-6650 2405-6650 doi:10.1016/j.emcon.2019.05.005 https://doaj.org/article/957c56c6d226499e9d1a14fa6398e387 Emerging Contaminants, Vol 5, Iss , Pp 201-210 (2019) Environmental pollution TD172-193.5 article 2019 ftdoajarticles https://doi.org/10.1016/j.emcon.2019.05.005 2022-12-31T05:40:52Z In the past 12 years several studies have screened lists of thousands of chemicals available in the industrial chemical inventories of the European Union, the USA and Canada with the goal of identifying and prioritizing chemicals which are persistent (P), bioaccumulative (B) and toxic (T). Most studies have selected chemicals based on whether their predicted P and B properties and their long-range transport potential exceed guideline thresholds for evaluation of persistent organic pollutants (POPs). A major goal of this study was to review this recent literature on computer-based or ‘in silico’ screening for POPs. A second goal was to review other approaches for finding previously unidentified chemicals of concern including targeted and non-target analytical approaches that might use lists of suspect chemicals developed from ‘in silico’ screening studies. Eight studies were reviewed along with several others which examined the screening process and its uncertainties. From these studies we assembled a list of 3421 chemicals, after removing duplicates and substances already on the Stockholm Convention on POPs. About 52% of these were halogenated, while 48% consisted of a broad range of non-halogenated organics. This list was then further analysed by calculating an overall “POPs score” for transport and accumulation in the Arctic for each substance using predicted partition coefficients, overall persistence, transfer efficiency, and bioaccumulation factor. A shorter list of twenty-five substances was developed based on their POPs score ranking. These substances had not been previously analysed in environmental media but were nevertheless on current or recent chemical inventories indicating significant commercial use. Keywords: Persistent organic pollutants, Persistence, Bioaccumulation, Long-range transport, Non-target screening Article in Journal/Newspaper Arctic Directory of Open Access Journals: DOAJ Articles Arctic Canada Emerging Contaminants 5 201 210 |
institution |
Open Polar |
collection |
Directory of Open Access Journals: DOAJ Articles |
op_collection_id |
ftdoajarticles |
language |
English |
topic |
Environmental pollution TD172-193.5 |
spellingShingle |
Environmental pollution TD172-193.5 Derek Muir Xianming Zhang Cynthia A. de Wit Katrin Vorkamp Simon Wilson Identifying further chemicals of emerging arctic concern based on ‘in silico’ screening of chemical inventories |
topic_facet |
Environmental pollution TD172-193.5 |
description |
In the past 12 years several studies have screened lists of thousands of chemicals available in the industrial chemical inventories of the European Union, the USA and Canada with the goal of identifying and prioritizing chemicals which are persistent (P), bioaccumulative (B) and toxic (T). Most studies have selected chemicals based on whether their predicted P and B properties and their long-range transport potential exceed guideline thresholds for evaluation of persistent organic pollutants (POPs). A major goal of this study was to review this recent literature on computer-based or ‘in silico’ screening for POPs. A second goal was to review other approaches for finding previously unidentified chemicals of concern including targeted and non-target analytical approaches that might use lists of suspect chemicals developed from ‘in silico’ screening studies. Eight studies were reviewed along with several others which examined the screening process and its uncertainties. From these studies we assembled a list of 3421 chemicals, after removing duplicates and substances already on the Stockholm Convention on POPs. About 52% of these were halogenated, while 48% consisted of a broad range of non-halogenated organics. This list was then further analysed by calculating an overall “POPs score” for transport and accumulation in the Arctic for each substance using predicted partition coefficients, overall persistence, transfer efficiency, and bioaccumulation factor. A shorter list of twenty-five substances was developed based on their POPs score ranking. These substances had not been previously analysed in environmental media but were nevertheless on current or recent chemical inventories indicating significant commercial use. Keywords: Persistent organic pollutants, Persistence, Bioaccumulation, Long-range transport, Non-target screening |
format |
Article in Journal/Newspaper |
author |
Derek Muir Xianming Zhang Cynthia A. de Wit Katrin Vorkamp Simon Wilson |
author_facet |
Derek Muir Xianming Zhang Cynthia A. de Wit Katrin Vorkamp Simon Wilson |
author_sort |
Derek Muir |
title |
Identifying further chemicals of emerging arctic concern based on ‘in silico’ screening of chemical inventories |
title_short |
Identifying further chemicals of emerging arctic concern based on ‘in silico’ screening of chemical inventories |
title_full |
Identifying further chemicals of emerging arctic concern based on ‘in silico’ screening of chemical inventories |
title_fullStr |
Identifying further chemicals of emerging arctic concern based on ‘in silico’ screening of chemical inventories |
title_full_unstemmed |
Identifying further chemicals of emerging arctic concern based on ‘in silico’ screening of chemical inventories |
title_sort |
identifying further chemicals of emerging arctic concern based on ‘in silico’ screening of chemical inventories |
publisher |
KeAi Communications Co., Ltd. |
publishDate |
2019 |
url |
https://doi.org/10.1016/j.emcon.2019.05.005 https://doaj.org/article/957c56c6d226499e9d1a14fa6398e387 |
geographic |
Arctic Canada |
geographic_facet |
Arctic Canada |
genre |
Arctic |
genre_facet |
Arctic |
op_source |
Emerging Contaminants, Vol 5, Iss , Pp 201-210 (2019) |
op_relation |
http://www.sciencedirect.com/science/article/pii/S240566501830026X https://doaj.org/toc/2405-6650 2405-6650 doi:10.1016/j.emcon.2019.05.005 https://doaj.org/article/957c56c6d226499e9d1a14fa6398e387 |
op_doi |
https://doi.org/10.1016/j.emcon.2019.05.005 |
container_title |
Emerging Contaminants |
container_volume |
5 |
container_start_page |
201 |
op_container_end_page |
210 |
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1766332747144495104 |