Recent advances in data-mining techniques for measuring transformation products by high-resolution mass spectrometry

Liu, Dong; Liang, Wenqing; Feng, Xiaoxia; Ruan, Ting; Jiang, Guibin

doi:10.1016/j.trac.2021.116409

Cited by 35 publications

(30 citation statements)

References 75 publications

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“…Then, in silico methods based on the reaction libraries were applied to predict plausible transformation products. Plausible transformation products of OPEs in the atmosphere were mainly proposed based on hydrolysis, atmospheric oxidation reactions with hydroxyl radicals ( • OH), and microbial biodegradation. ,,− Plausible transformation products via microbial biodegradation were predicted using the EAWAG-BBD pathway prediction system (). Besides, the physicochemical properties and potential toxicities of plausible transformation products were predicted in silico using quantitative structure–activity relationship (QSAR) model () to study their environmental behaviors and health effects.…”

Section: Methodsmentioning

confidence: 99%

Insights into the Atmospheric Persistence, Transformation, and Health Implications of Organophosphate Esters in Urban Ambient Air

Lao

Lin

Qin

et al. 2022

Environ. Sci. Technol.

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Transformation of organophosphate esters (OPEs) in natural ambient air and potential health risks from coexposure to OPEs and their transformation products are largely unclear. Therefore, a novel framework combining field-based investigation, in silico prediction, and target and suspect screening was employed to understand atmospheric persistence and health impacts of OPEs. Alkyl-OPE transformation products ubiquitously occurred in urban ambient air. The transformation ratios of tris(2-butoxyethyl) phosphate were size-dependent, implying that transformation processes may be affected by particle size. Transformation products of chlorinated- and aryl-OPEs were not detected in atmospheric particles, and atmospheric dry deposition might significantly contribute to their removal. Although inhalation risk of coexposure to OPEs and transformation products in urban ambient air was low, health risks related to OPEs may be underestimated as constrained by the identification of plausible transformation products and their toxicity testing in vitro or in vivo at current stage. The present study highlights the significant impact of particle size on the atmospheric persistence of OPEs and suggests that health risk assessments should be conducted with concurrent consideration of both parental compounds and transformation products of OPEs, in view of the nonnegligible abundances of transformation products in the air and their potential toxicity in silico .

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Section: Methodsmentioning

confidence: 99%

Insights into the Atmospheric Persistence, Transformation, and Health Implications of Organophosphate Esters in Urban Ambient Air

Lao

Lin

Qin

et al. 2022

Environ. Sci. Technol.

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“…The unidentified "dark matter" is partly due to TPs, motivating the need for TP screening workflows. Reported approaches to elucidate TPs in the environment include screening of known/predicted TPs, parent/TP classification techniques, isotope labeling experiments and identifying expected (dis)similarities in MS data (shown in Table 1; also reviewed in Li et al (2021)). However, these approaches are typically designed for a single study or available only as a stand-alone and/or commercial tool.…”

Section: Statement Of Needmentioning

confidence: 99%

patRoon 2.0: Improved non-target analysis workflows including automated transformation product screening

Helmus¹,

Velde²,

Brunner³

et al. 2022

JOSS

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Non-target analysis (NTA) via chromatography coupled to high resolution mass spectrometry (HRMS) is used to monitor and identify organic chemicals in the environment. Biotic and abiotic processes can transform original chemicals (parents) into transformation products (TPs). These TPs can be of equal or more concern than their parent compounds and are therefore critical to monitor and identify in the environment (Escher & Fenner, 2011;Farré et al., 2008), often with NTA. Given the amount of data generated by NTA, advanced automated data processing workflows are essential. The open-source, R-based (R Core Team, 2021) platform patRoon offers automated, straightforward, flexible and comprehensive NTA workflows. This article describes improvements introduced in patRoon 2.0, including extensive TP screening and simultaneous processing of positive and negative HRMS data. The updated documentation and code are available via https://rickhelmus.github.io/patRoon and archived in Helmus, Velde, et al. (2021).Helmus et al. ( 2022). patRoon 2.0: Improved non-target analysis workflows including automated transformation product screening.

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“…Without the need of reference standards or a priori knowledge of sample constituents, analytical strategies such as suspect and non-target screening could be used to cover a broad range of pollutant candidates, simultaneously. Integrated technical approaches, − which generally include sample pretreatment, data acquisition and processing, statistical analysis, and structure identification, are indispensable for translating mass spectrometry data into elemental compositions, compound structure, and instrumental abundances. Analogous methods have successfully characterized the composition profiles of pollutant mixtures in stormwater, airborne particulate matter, soil, and biological tissues .…”

Section: Introductionmentioning

confidence: 99%

Occurrence and Ecological Impact of Chemical Mixtures in a Semiclosed Sea by Suspect Screening Analysis

Feng

Sun

Liu

et al. 2022

Environ. Sci. Technol.

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Stress from mixtures of synthetic chemicals is among the key issues that have significant adverse impacts on the marine ecosystems. A robust screening workflow integrating toxicological-based ranking schemes is still deficient for comprehensive investigation on the main constituents in chemical mixtures that contribute to the ecological risks. In this study, the presence and compositions of a collection of priority pollutants were monitored by suspect screening analysis of seawater and estuarine water samples from the semiclosed Bohai Sea. In total, 108 organic pollutants in nine use categories were identified. Pesticides, intermediates, plastic additives, and per-and polyfluoroalkyl substances were the extensively detected chemical groups. Varied distribution patterns of the pollutants were illustrated intuitively in distinctive sampling areas by hierarchical cluster analysis, which were mainly influenced by run-off inputs, ocean currents, and chemical use history. Ecological risks of chemicals with quantified residue levels were first assessed by the toxicity-weighted concentration ranking scheme, and pentachlorophenol was found as the main contributor in the investigating areas. By optimization of multiple alternative variables (e.g., instrumental response and detection frequency), extended ranking of all the identified pollutants was plausible under the toxicological priority index framework. Similarity in toxicological endpoints of the prioritized pollutants could further been screened by ToxAlerts. Aromatic amine was highlighted as the most frequently detected structural alert (SA) for genotoxic carcinogenicity and mutagenicity. These findings fully demonstrate rationality of the ranking schemes integrated into the suspect screening analysis for profiling contamination characteristics, assessing ecological risk potentials, and prioritizing SAs.

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Recent advances in data-mining techniques for measuring transformation products by high-resolution mass spectrometry

Cited by 35 publications

References 75 publications

Insights into the Atmospheric Persistence, Transformation, and Health Implications of Organophosphate Esters in Urban Ambient Air

Insights into the Atmospheric Persistence, Transformation, and Health Implications of Organophosphate Esters in Urban Ambient Air

patRoon 2.0: Improved non-target analysis workflows including automated transformation product screening

Occurrence and Ecological Impact of Chemical Mixtures in a Semiclosed Sea by Suspect Screening Analysis

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