Quantitative non-targeted analysis: Bridging the gap between contaminant discovery and risk characterization

McCord, James; Groff, Louis C.; Sobus, Jon R.

doi:10.1016/j.envint.2021.107011

Cited by 48 publications

(54 citation statements)

References 131 publications

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“…Since the uncertainty is defined and it accounts for the sample matrix, the upper and lower values (95% CIs) can be used and compared against the provisional no effect concentration (PNEC) in order to decide about the fates of the chemicals in the environment. 24 The prediction errors for picoxystrobin and dimoxystrobin are relatively high which could be due to their structural diversities in contrast to the training set. Therefore, the origin of error could relate to predicted APCI logIE data.…”

Section: Resultsmentioning

confidence: 99%

“…The two main obstacles in logIE-based semiquantification is to decrease the matrix effect (ME) in the case of real samples and to compensate for the analyte loss (drop in slope and calibration curve quality) during sample preparation encoded in recovery (Rec%) values. 24 The matrix effect can be resolved either by use of a clean-up analytical procedure and simple dilution 16 , 25 , 26 or direct projection of logIE values into a sample matrix. 20 The benefit of projecting logIE values to a sample matrix is to derive a predicted ME value for an analyte before analysis and evaluation of its MS signal.…”

Section: Introductionmentioning

confidence: 99%

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First Novel Workflow for Semiquantification of Emerging Contaminants in Environmental Samples Analyzed by Gas Chromatography–Atmospheric Pressure Chemical Ionization–Quadrupole Time of Flight–Mass Spectrometry

et al. 2022

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The ionization efficiency of emerging contaminants was modeled for the first time in gas chromatography-high-resolution mass spectrometry (GC-HRMS) which is coupled to an atmospheric pressure chemical ionization source (APCI). The recent chemical space has been expanded in environmental samples such as soil, indoor dust, and sediments thanks to recent use of high-resolution mass spectrometric techniques; however, many of these chemicals have remained unquantified. Chemical exposure in dust can pose potential risk to human health, and semiquantitative analysis is potentially of need to semiquantify these newly identified substances and assist with their risk assessment and environmental fate. In this study, a rigorously tested semiquantification workflow was proposed based on GC-APCI-HRMS ionization efficiency measurements of 78 emerging contaminants. The mechanism of ionization of compounds in the APCI source was discussed via a simple connectivity index and topological structure. The quantitative structure–property relationship (QSPR)-based model was also built to predict the APCI ionization efficiencies of unknowns and later use it for their quantification analyses. The proposed semiquantification method could be transferred into the household indoor dust sample matrix, and it could include the effect of recovery and matrix in the predictions of actual concentrations of analytes. A suspect compound, which falls inside the application domain of the tool, can be semiquantified by an online web application, free of access at .

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Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

First Novel Workflow for Semiquantification of Emerging Contaminants in Environmental Samples Analyzed by Gas Chromatography–Atmospheric Pressure Chemical Ionization–Quadrupole Time of Flight–Mass Spectrometry

et al. 2022

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“…water, air, dust, soil) and biological matrices (e.g. tissue, blood, plasma) (Hollender et al ., 2017; McCord, Groff II & Sobus, 2022). The sensitivity of analytical instrumentation for both targeted and non‐targeted analyses has also increased markedly, allowing for the detection of even trace concentrations (e.g.…”

Section: Increasing Environmental Realismmentioning

confidence: 99%

Frontiers in quantifying wildlife behavioural responses to chemical pollution

et al. 2022

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Animal behaviour is remarkably sensitive to disruption by chemical pollution, with widespread implications for ecological and evolutionary processes in contaminated wildlife populations. However, conventional approaches applied to study the impacts of chemical pollutants on wildlife behaviour seldom address the complexity of natural environments in which contamination occurs. The aim of this review is to guide the rapidly developing field of behavioural ecotoxicology towards increased environmental realism, ecological complexity, and mechanistic understanding. We identify research areas in ecology that to date have been largely overlooked within behavioural ecotoxicology but which promise to yield valuable insights, including within-and among-individual variation, social networks and collective behaviour, and multi-stressor interactions. Further, we feature methodological and technological innovations that enable the collection of data on pollutant-induced behavioural changes at an unprecedented resolution and scale in the laboratory and the field. In an era of rapid environmental change, there is an urgent need to advance our understanding of the real-world impacts of chemical pollution on wildlife behaviour. This review therefore provides a roadmap of the major outstanding questions in behavioural ecotoxicology and highlights the need for increased cross-talk with other disciplines in order to find the answers.

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“…Targeted analyses aim to quantitatively characterize pre-selected analytes in defined study samples. Lowresolution mass spectrometry (MS) or tandem mass spectrometry (MS/MS) is widely considered the gold-standard analytical platform for small molecule quantitation, although recent efforts toward use of high-resolution mass spectrometry are promising [36,37] (for additional detail, see Electronic Supplementary Material (ESM) Text S1). The quality of targeted, quantitative analytical results can be evaluated using well-established performance metrics for selectivity, sensitivity, accuracy, and precision (described below).…”

Section: Targeted Analysis Objectives and Performance Assessmentmentioning

confidence: 99%

Approaches for assessing performance of high-resolution mass spectrometry–based non-targeted analysis methods

et al. 2022

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Non-targeted analysis (NTA) using high-resolution mass spectrometry has enabled the detection and identification of unknown and unexpected compounds of interest in a wide range of sample matrices. Despite these benefits of NTA methods, standardized procedures do not yet exist for assessing performance, limiting stakeholders’ abilities to suitably interpret and utilize NTA results. Herein, we first summarize existing performance assessment metrics for targeted analyses to provide context and clarify terminology that may be shared between targeted and NTA methods (e.g., terms such as accuracy, precision, sensitivity, and selectivity). We then discuss promising approaches for assessing NTA method performance, listing strengths and key caveats for each approach, and highlighting areas in need of further development. To structure the discussion, we define three types of NTA study objectives: sample classification, chemical identification, and chemical quantitation. Qualitative study performance (i.e., focusing on sample classification and/or chemical identification) can be assessed using the traditional confusion matrix, with some challenges and limitations. Quantitative study performance can be assessed using estimation procedures developed for targeted methods with consideration for additional sources of uncontrolled experimental error. This article is intended to stimulate discussion and further efforts to develop and improve procedures for assessing NTA method performance. Ultimately, improved performance assessments will enable accurate communication and effective utilization of NTA results by stakeholders. Graphical abstract

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Quantitative non-targeted analysis: Bridging the gap between contaminant discovery and risk characterization

Cited by 48 publications

References 131 publications

First Novel Workflow for Semiquantification of Emerging Contaminants in Environmental Samples Analyzed by Gas Chromatography–Atmospheric Pressure Chemical Ionization–Quadrupole Time of Flight–Mass Spectrometry

First Novel Workflow for Semiquantification of Emerging Contaminants in Environmental Samples Analyzed by Gas Chromatography–Atmospheric Pressure Chemical Ionization–Quadrupole Time of Flight–Mass Spectrometry

Frontiers in quantifying wildlife behavioural responses to chemical pollution

Approaches for assessing performance of high-resolution mass spectrometry–based non-targeted analysis methods

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