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dc.contributor.authorArp, Hans Petter Heinrich
dc.contributor.authorBrown, T.N.
dc.contributor.authorBerger, U.
dc.contributor.authorHale, Sarah
dc.date.accessioned2021-05-24T18:52:12Z
dc.date.available2021-05-24T18:52:12Z
dc.date.created2017-06-26T13:44:01Z
dc.date.issued2017
dc.identifier.citationEnvironmental Science: Processes & Impacts. 2017, 19 (7), 939-955.
dc.identifier.issn2050-7887
dc.identifier.urihttps://hdl.handle.net/11250/2756133
dc.description.abstractThe contaminants that have the greatest chances of appearing in drinking water are those that are mobile enough in the aquatic environment to enter drinking water sources and persistent enough to survive treatment processes. Herein a screening procedure to rank neutral, ionizable and ionic organic compounds for being persistent and mobile organic compounds (PMOCs) is presented and applied to the list of industrial substances registered under the EU REACH legislation as of December 2014. This comprised 5155 identifiable, unique organic structures. The minimum cut-off criteria considered for PMOC classification herein are a freshwater half-life >40 days, which is consistent with the REACH definition of freshwater persistency, and a logDoc < 4.5 between pH 4–10 (where Doc is the organic carbon–water distribution coefficient). Experimental data were given the highest priority, followed by data from an array of available quantitative structure–activity relationships (QSARs), and as a third resort, an original Iterative Fragment Selection (IFS) QSAR. In total, 52% of the unique REACH structures made the minimum criteria to be considered a PMOC, and 21% achieved the highest PMOC ranking (half-life > 40 days, logDoc < 1.0 between pH 4–10). Only 9% of neutral substances received the highest PMOC ranking, compared to 30% of ionizable compounds and 44% of ionic compounds. Predicted hydrolysis products for all REACH parents (contributing 5043 additional structures) were found to have higher PMOC rankings than their parents, due to increased mobility but not persistence. The fewest experimental data available were for ionic compounds; therefore, their ranking is more uncertain than neutral and ionizable compounds. The most sensitive parameter for the PMOC ranking was freshwater persistency, which was also the parameter that QSARs performed the most poorly at predicting. Several prioritized drinking water contaminants in the EU and USA, and other contaminants of concern, were identified as PMOCs. This identification and ranking procedure for PMOCs can be part of a strategy to better identify contaminants that pose a threat to drinking water sources.
dc.language.isoeng
dc.titleRanking REACH registered neutral, ionizable and ionic organic chemicals based on their aquatic persistency and mobility
dc.typePeer reviewed
dc.typeJournal article
dc.description.versionacceptedVersion
dc.source.pagenumber939-955
dc.source.volume19
dc.source.journalEnvironmental Science: Processes & Impacts
dc.source.issue7
dc.identifier.doi10.1039/c7em00158d
dc.identifier.cristin1478905
dc.relation.projectNorges forskningsråd: 241358
cristin.ispublishedtrue
cristin.fulltextpostprint
cristin.qualitycode1


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