ArticleEnvironment international2019
Compositional space: A guide for environmental chemists on the identification of persistent and bioaccumulative organics using mass spectrometry.
Article in Environment international, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 16 papers.
What it found
Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.
The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.
Who cites it
16 citing papers in PubMed.
- Review
- Measurable Feature Prediction for Estimating Chemical Space Coverage in LC-ESI-HRMS Nontargeted Analysis.Analytical chemistry · 2026Article
- Exposome-Scale Investigation of Cl-/Br-Containing Chemicals Using High-Resolution Mass Spectrometry, Multistage Machine Learning, and Cloud Computing.Analytical chemistry · 2025Article
- Exploiting Molecular Ions for Screening Hydrophobic Contaminants in Sediments Using Gas Chromatography-Atmospheric Pressure Chemical Ionization-Ion Mobility-Mass Spectrometry.Environmental science & technology · 2025Article
- High-Resolution Mass Spectrometry for Human Exposomics: Expanding Chemical Space Coverage.Environmental science & technology · 2024Review
- Emerging contaminants: A One Health perspective.Innovation (Cambridge (Mass.)) · 2024Review
- ChloroDBPFinder: Machine Learning-Guided Recognition of Chlorinated Disinfection Byproducts from Nontargeted LC-HRMS Analysis.Analytical chemistry · 2024Article
- Non-targeted analysis (NTA) and suspect screening analysis (SSA): a review of examining the chemical exposome.Journal of exposure science & environmental epidemiology · 2023Review
- Review
- An overview of organic contaminants in indoor dust, their health impact, geographical distribution and recent extraction/analysis methods.Environmental geochemistry and health · 2022Review
- Nontargeted Screening Using Gas Chromatography-Atmospheric Pressure Ionization Mass Spectrometry: Recent Trends and Emerging Potential.Molecules (Basel, Switzerland) · 2021Review
- Using Estrogenic Activity and Nontargeted Chemical Analysis to Identify Contaminants in Sewage Sludge.Environmental science & technology · 2021Article
- Degradation of hydroxychloroquine by electrochemical advanced oxidation processes.Chemical engineering journal (Lausanne, Switzerland : 1996) · 2020Article
- Toward Comprehensive Per- and Polyfluoroalkyl Substances Annotation Using FluoroMatch Software and Intelligent High-Resolution Tandem Mass Spectrometry Acquisition.Analytical chemistry · 2020Article
- Examining NTA performance and potential using fortified and reference house dust as part of EPA's Non-Targeted Analysis Collaborative Trial (ENTACT).Analytical and bioanalytical chemistry · 2020Article
- Dried blood spots for the identification of bio-accumulating organic compounds: current challenges and future perspectives.Current opinion in environmental science & health · 2020Article
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
8 authors.
Funding
Abstract
Since 2001, twenty-eight halogenated groups of persistent organic pollutants (POPs) have been banned or restricted by the Stockholm Convention. Identifying new POPs among the hundreds of thousands of anthropogenic chemicals is a major challenge that is increasingly being met by state-of-the-art mass spectrometry (MS). The first step to identification of a contaminant molecule (M) is the determination of the type and number of its constituent elements, viz. its elemental composition, from mass-to-charge (m/z) measurements and ratios of isotopic peaks (M + 1, M + 2 etc.). Not every combination of elements is possible. Boundaries exist in compositional space that divides feasible and improbable compositions as well as different chemical classes. This study explores the compositional space boundaries of persistent and bioaccumulative organics. A set of ~305,134 compounds (PubChem) was used to visualize the compositional space occupied by F, Cl, and Br compounds, as defined by m/z and isotope ratios. Persistent bioaccumulative organics, identified by in silico screening of 22,049 commercial chemicals, reside in more constrained regions characterized by a higher degree of halogenation. In contrast, boundaries surrounding non-halogenated chemicals could not be defined. Finally, a script tool (R code) was developed to select potential POPs from high resolution MS data. When applied to household dust (SRM 2585), this approach resulted in the discovery of previously unknown chlorofluoro flame retardants.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.