Identification of Novel Brominated Compounds in Flame Retarded Plastics Containing TBBPA by Combining Isotope Pattern and Mass Defect Cluster Analysis

Ballesteros‐Gómez, Ana; Ballesteros, Joaquín; Ortiz, Xavier; Jonker, Willem; Helmus, Rick; Jobst, Karl J.; Parsons, John R.; Reiner, Eric J.

doi:10.1021/acs.est.6b03294

Cited by 29 publications

(25 citation statements)

References 31 publications

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“…In recent years, the increasing number of reports of contaminants of emerging concern (CECs) presents a growing potential hazard for ecological and human health. − The group of CECs includes plasticizers (phthalates, terephthalates, benzoates, sebacates, etc. ), brominated and organophosphorus flame retardants, antioxidants, UV-light stabilizers, and other chemicals.…”

Section: Introductionmentioning

confidence: 99%

Ion Mobility-High-Resolution Mass Spectrometry (IM-HRMS) for the Analysis of Contaminants of Emerging Concern (CECs): Database Compilation and Application to Urine Samples

2021

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Ion mobility mass spectrometry (IM-MS)-derived collision cross section (CCS) values can serve as a valuable additional identification parameter within the analysis of compounds of emerging concern (CEC) in human matrices. This study introduces the first comprehensive database of DTCCSN2 values of 148 CECs and their metabolites including bisphenols, alternative plasticizers (AP), organophosphate flame retardants (OP), perfluoroalkyl chemicals (PFAS), and others. A total of 311 ions were included in the database, whereby the DTCCSN2 values for 113 compounds are reported for the first time. For 105 compounds, more than one ion is reported. Moreover, the DTCCSN2 values of several isomeric CECs and their metabolites are reported to allow a distinction between isomers. Comprehensive quality assurance guidelines were implemented in the workflow of acquiring DTCCSN2 values to ensure reproducible experimental conditions. The reliability and reproducibility of the complied database were investigated by analyzing pooled human urine spiked with 30 AP and OP metabolites at two concentration levels. For all investigated metabolites, the DTCCSN2 values measured in urine showed a percent error of <1% in comparison to database values. DTCCSN2 values of OP metabolites showed an average percent error of 0.12% (50 ng/mL in urine) and 0.15% (20 ng/mL in urine). For AP metabolites, these values were 0.10 and 0.09%, respectively. These results show that the provided database can be of great value for enhanced identification of CECs in environmental and human matrices, which can advance future suspect screening studies on CECs.

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Section: Introductionmentioning

confidence: 99%

Ion Mobility-High-Resolution Mass Spectrometry (IM-HRMS) for the Analysis of Contaminants of Emerging Concern (CECs): Database Compilation and Application to Urine Samples

2021

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“…Recently, it has been shown that this new approach is a suitable method for the analysis and chemical fingerprint of halogenated compounds . By using nontraditional rescaling units such as −H/+Cl, CF 2 , +F/–Cl, −HBr, the plot can act help analysts to visually separate homologous (halogenated) series that are not so easily distinguishable in the original mass spectrum. − …”

Section: Introductionmentioning

confidence: 99%

High-Resolution Mass Spectrometry and Nontraditional Mass Defect Analysis of Brominated Historical Pigments

2021

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The implementation of high-resolution mass spectrometry systems offers new possibilities for the analysis of complex art samples such as historical oil paintings. However, these multicomponent systems generate large and complex data sets that require advanced visualization tools to aid interpretation, especially when no chromatographic separation is performed. In the context of this research, it was crucial to propose a data analysis tool to identify the products generated during the synthesis, drying, and aging of historical pigments. This study reports for the first time a nontraditional mass defect analysis of oil paint samples containing a fugitive brominated-organic pigment, eosin or geranium lake, by using direct infusion electrospray ionization in combination with a high-resolution Orbitrap mass spectrometer. The use of nontraditional Kendrick mass defect plots is presented in this study as a processing and visualization tool to recognize brominated species based on their specific mass defect and isotope pattern. The results demonstrate that this approach could provide valuable molecular compositional information on the degradation pathways of this pigment. We anticipate that mass defect analysis will become highly relevant in future degradation studies of many more historical organic pigments.

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“…TCS has been widely used in human personal care due to its antibacterial properties, 2 and TBBPA is an important brominated flame retardant (BFR) used after the Stockholm Convention phasing out penta-and octa-BDE-based flame retardants in consumer products. 3,4 Another kind of phenolic compound is endogenous metabolites within the living body, such as hydroxyl polycyclic aromatic hydrocarbons (OH-PAHs), hydroxyl polybrominated diphenyl ethers (OH-PBDEs), and brominated phenols (BRPs). OH-PAHs and OH-PBDEs are metabolites of PAHs and PBDEs from cytochrome P450 enzyme-catalyzed hydroxylation, respectively.…”

Section: ■ Introductionmentioning

confidence: 99%

“…Many kinds of phenols are synthetic chemicals, including triclosan (TCS) and tetrabromobisphenol A (TBBPA). TCS has been widely used in human personal care due to its antibacterial properties, and TBBPA is an important brominated flame retardant (BFR) used after the Stockholm Convention phasing out penta- and octa-BDE-based flame retardants in consumer products. , Another kind of phenolic compound is endogenous metabolites within the living body, such as hydroxyl polycyclic aromatic hydrocarbons (OH-PAHs), hydroxyl polybrominated diphenyl ethers (OH-PBDEs), and brominated phenols (BRPs). OH-PAHs and OH-PBDEs are metabolites of PAHs and PBDEs from cytochrome P450 enzyme-catalyzed hydroxylation, respectively. , BRPs were cleavage products of BFRs or OH-PBDEs through biological metabolisms. , Specifically, 2,4-dibromophenol and 2,4,6-tribromophenol are also commercial flame retardants used like TBBPA. , …”

Section: Introductionmentioning

confidence: 99%

Simultaneous Determination of Multiple Classes of Phenolic Compounds in Human Urine: Insight into Metabolic Biomarkers of Occupational Exposure to E-Waste

Lin

et al. 2020

Environ. Sci. Technol. Lett.

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A new method using solid-phase extraction (SPE) and high-performance liquid chromatography coupled with triple quadrupole mass spectrometry (HPLC-MS/MS) was established for simultaneously analyzing 35 types of phenolic compounds in human urine samples, including 12 hydroxyl polycyclic aromatic hydrocarbons (OH-PAHs), 16 brominated phenols (BRPs), 5 hydroxyl polybrominated diphenyl ethers (OH-PBDEs), triclosan, and tetrabromobisphenol A (TBBPA). The presence of NH4Ac in mobile phase played a crucial role in achieving good separation of isomers in HPLC-MS/MS analysis. The efficient SPE condition was obtained at pH 2 with a mixture eluent of methanol and dichloromethane. The recoveries of all analytes were 64.5%–143%, 56.2%–135%, and 52.5%–123% for low-, medium-, and high-spiked levels in a urine matrix, respectively, with less than 20% of RSDs of four of repetitive measurements. Moreover, the method was successfully applied to screen the potential urinary biomarker for population exposure to multipollutants from e-waste recycling areas, and 3,4-diBRP, 2,4,5-triBRP, 2,3,4,6-tetraBRP, and 2′-OH-BDE-28 were first tentatively detected in human urine. Specifically, 3,4-diBRP, 2,3,4,6-tetraBRP and, 2′-OH-BDE-28 were only detected in urine samples from e-waste dismantling workers, which should be considered as the urinary biomarkers for occupational exposure. Finally, this developed method will support a more comprehensive health risk assessment for human exposure to multipollutants.

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Identification of Novel Brominated Compounds in Flame Retarded Plastics Containing TBBPA by Combining Isotope Pattern and Mass Defect Cluster Analysis

Cited by 29 publications

References 31 publications

Ion Mobility-High-Resolution Mass Spectrometry (IM-HRMS) for the Analysis of Contaminants of Emerging Concern (CECs): Database Compilation and Application to Urine Samples

Ion Mobility-High-Resolution Mass Spectrometry (IM-HRMS) for the Analysis of Contaminants of Emerging Concern (CECs): Database Compilation and Application to Urine Samples

High-Resolution Mass Spectrometry and Nontraditional Mass Defect Analysis of Brominated Historical Pigments

Simultaneous Determination of Multiple Classes of Phenolic Compounds in Human Urine: Insight into Metabolic Biomarkers of Occupational Exposure to E-Waste

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