Compositional space: A guide for environmental chemists on the identification of persistent and bioaccumulative organics using mass spectrometry

Zhang, Xianming; Lorenzo, Robert A. Di; Helm, Paul A.; Reiner, Eric J.; Howard, Philip H.; Muir, Derek C.G.; Sled, John G.; Jobst, Karl J.

doi:10.1016/j.envint.2019.05.002

Cited by 28 publications

(36 citation statements)

References 56 publications

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“…It can also contaminate air (ozone depleting substance) [14] , soil (bioaccumation in vegetation) [15] , [16] , and groundwater (persistent substance) [16] , [17] . The high risks of natural water contamination due to the large production and utilization of HCQ [16] , [18] , [19] , necessitates more attention to limit its hazardous effects on human health and environment. Few studies can be found in literature related to the degradation and fate of HCQ in water [12] , [13] , [20] .…”

Section: Introductionmentioning

confidence: 99%

Degradation of hydroxychloroquine by electrochemical advanced oxidation processes

Bensalah

Midassi

Boutarfaïa

2020

Chemical Engineering Journal

100

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Highlights Hydroxychloroquine (HCQ) has the potential to be a persistent pollutant in water. Electrochemical oxidation with BDD anode (EO) degraded HCQ in all tested conditions. EO led to the release of Cl − ions and conversion of organic nitrogen to NO 3 − and NH 4 +. EO combined with UV light or ultrasound enhanced degradation kinetics and efficiency. Due to higher production of oxidants, EO combined with UV light used much less energy.

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Section: Introductionmentioning

confidence: 99%

Degradation of hydroxychloroquine by electrochemical advanced oxidation processes

Bensalah

Midassi

Boutarfaïa

2020

Chemical Engineering Journal

100

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“…Mass defects calculated using fluorine-containing repeating units (e.g., CF 2 ) instead of 12 C, can be plotted against nominal mass to determine homologous series of PFAS subclasses. [13][14][15][16][17] The success of this approach as annotation based solely on exact mass hinges on the assumption that most polyfluorinated compounds occupy a region of compositional space 18 that is devoid of other non-halogenated chemicals. An analysis of the PubChem library as well as inventories of high production volume chemicals (e.g., the US Toxic Substances Control Act's Chemical Substance Inventory) 19 show that this assumption is not true.…”

Section: Introductionmentioning

confidence: 99%

Toward Comprehensive Per- and Polyfluoroalkyl Substances Annotation Using FluoroMatch Software and Intelligent High-Resolution Tandem Mass Spectrometry Acquisition

et al. 2020

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Thousands of per-and polyfluoroalkyl substances (PFAS) exist in the environment and pose a potential health hazard. Suspect and non-target screening with liquid chromatography (LC) high-resolution tandem mass spectrometry (HRMS/MS) can be used for comprehensive characterization of PFAS. To date no automated open source PFAS data analysis software exists to mine these extensive datasets. We introduce FluoroMatch, which automates file conversion, chromatographic peak picking, blank feature filtering, PFAS annotation based on precursor and fragment masses, and annotation ranking. The software library currently contains ~7,000 PFAS fragmentation patterns based on rules derived from standards and literature and the software This document is the postprint version of an article published in

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“…The screening method was supplemented by an in-house script to select halogenated compounds . The script detected four out of eight (50%) halogenated elemental compositions identified by the suspect screening and eight additional halogenated elemental compositions.…”

Section: Results and Discussionmentioning

confidence: 99%

Data-Independent Identification of Suspected Organic Pollutants Using Gas Chromatography–Atmospheric Pressure Chemical Ionization–Mass Spectrometry

et al. 2020

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The identity of an unknown environmental pollutant is reflected by the mass and dissociation chemistry of its (quasi)molecular ion. Gas chromatography–atmospheric pressure chemical ionization–mass spectrometry (GC-APCI-MS) increases the yield of molecular ions (compared to conventional electron ionization) by collisional cooling. Scanning quadrupole data-independent acquisition (SQDIA) permits unbiased, unattended selection of (quasi)molecular ions and acquisition of structure-diagnostic collision-induced dissociation mass spectra, while minimizing interferences, by sequentially cycling a quadrupole isolation window through the m/z range. This study reports on the development of a suspect screening method based on industrial compounds with bioaccumulation potential. A comparison of false and correct identifications in a mixed standard containing 30 analytes suggests that SQDIA results in a markedly lower false-positive rate than standard DIA: 5 for SQDIA and 82 for DIA. Electronic waste dust was analyzed using GC and quadrupole time-of-flight MS with APCI and SQDIA acquisition. A total of 52 brominated, chlorinated, and organophosphorus compounds were identified by suspect screening; 15 unique elemental compositions were identified using nontargeted screening; 17 compounds were confirmed using standards and others identified to confidence levels 2, 3, or 4. SQDIA reduced false-positive identifications, compared to experiments without quadrupole isolation. False positives also varied by class: 20% for Br, 37% for Cl, 75% for P, and >99% for all other classes. The structure proposal of a previously reported halogenated compound was revisited. The results underline the utility of GC-SQDIA experiments that provide information on both the (quasi)molecular ions and its dissociation products for a more confident structural assignment.

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Compositional space: A guide for environmental chemists on the identification of persistent and bioaccumulative organics using mass spectrometry

Cited by 28 publications

References 56 publications

Degradation of hydroxychloroquine by electrochemical advanced oxidation processes

Degradation of hydroxychloroquine by electrochemical advanced oxidation processes

Toward Comprehensive Per- and Polyfluoroalkyl Substances Annotation Using FluoroMatch Software and Intelligent High-Resolution Tandem Mass Spectrometry Acquisition

Data-Independent Identification of Suspected Organic Pollutants Using Gas Chromatography–Atmospheric Pressure Chemical Ionization–Mass Spectrometry

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