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Related Concept Videos

Supercritical Fluid Chromatography01:18

Supercritical Fluid Chromatography

292
Supercritical fluid chromatography (SFC) provides a beneficial substitute for gas chromatography (GC) and liquid chromatography (LC) for certain samples because it merges the top attributes of both techniques. SFC allows the separation and analysis of compounds that GC or LC does not easily manage. These compounds are traditionally nonvolatile or thermally unstable, making GC unsuitable and lacking functional groups required for HPLC analysis.
SFC utilizes a supercritical fluid mobile phase,...
292

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A New CSRML Structure-Based Fingerprint Method for Profiling and Categorizing Per- and Polyfluoroalkyl Substances

Ann M Richard1, Ryan Lougee2, Matthew Adams2

  • 1Center for Computational Toxicology & Exposure, Office of Research and Development, U.S. Environmental Protection Agency, Research Triangle Park, Durham, North Carolina 27711, United States.

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Summary
This summary is machine-generated.

This study introduces novel PFAS-specific chemotypes (TxP_PFAS) for analyzing per- and polyfluoroalkyl substances (PFAS). These chemotypes enable automated, structure-based categorization of PFAS, improving chemical inventory analysis.

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Area of Science:

  • Environmental Chemistry
  • Cheminformatics
  • Toxicology

Background:

  • Per- and polyfluoroalkyl substances (PFAS) encompass over 14,000 diverse chemical structures.
  • Analyzing and categorizing the vast PFAS structure space is crucial for understanding their environmental occurrence and potential concerns.
  • Current methods for profiling PFAS may not be efficient for large-scale analysis.

Purpose of the Study:

  • To develop a novel set of PFAS-specific chemotypes (TxP_PFAS) for enhanced cheminformatic analysis.
  • To create a computationally efficient and reproducible method for categorizing PFAS based on chemical structure.
  • To demonstrate the utility of TxP_PFAS in profiling and categorizing the PFASSTRUCT inventory.

Main Methods:

  • Utilized publicly available ToxPrint chemotypes and the ChemoTyper application.
  • Developed 129 TxP_PFAS chemotypes, including modified bond-type ToxPrints and fluorinated chain/ring patterns.
  • Applied TxP_PFAS to profile the PFASSTRUCT inventory and compare with expert-based PFAS categories (e.g., OECD Global PFAS list).

Main Results:

  • Created a new PFAS-specific fingerprint set (TxP_PFAS) with 129 chemotypes, reducing chemotype counts by an average of 54% compared to ToxPrints.
  • Demonstrated that TxP_PFAS can be visualized, filtered, and used to construct chemically intuitive, structure-based PFAS categories.
  • Showcased TxP_PFAS's ability to recapitulate expert-based PFAS categories using clear, computationally implementable structure rules.

Conclusions:

  • TxP_PFAS chemotypes provide a powerful tool for the computational analysis and categorization of large PFAS inventories.
  • This approach facilitates harmonized PFAS categorization, improves communication, and enables more efficient, chemically informed exploration of PFAS.
  • The developed method supports computational modeling and reduces the need for expert consultation in PFAS classification.