Session: Transformation Products of Emerging Contaminants: What are they, where are they, and how do we find them?

Session chairs: Amanda Brennan, Denise MacMillan, Aero Renyer

Description: The properties of contaminants can transform due to environmental and/or biological interactions and reactions, however the occurrence, fate, and toxicity of transformation products (TPs) are largely unknown. Investigation of TPs from emerging contaminants is critical to better inform environmental and human health risk assessments by filling data gaps. High resolution mass spectrometry (HRMS) and non-targeted analysis (NTA) are important tools for the identification of TPs of emerging concern. Despite the growing availability and use of such tools, identification is still a challenge due to 1) the difficulty in predicting transformation pathways for environmentally relevant chemicals, 2) abundance and complexity of data generated with HRMS and NTA techniques, 3) complexity of matrices, 4) chemical variety, and 5) lack of standards. This session will focus on (but is not limited to): identification of novel biological and environmental TPs and pathways; occurrence and effects of TPs; development, advances, and availability of analytical and computational tools (e.g., prediction tools and databases) and workflows for identification; and application to environmental and biological matrices for any class of emerging organic contaminants, including cannabinoid pesticides and per- and polyfluoroalkyl substances (PFAS).

Session: Application of High Resolution-Accurate Mass (HR-AM) Methods, Workflows, and Software Tools for Transformation Product Identification

Session chairs: Amanda Brennan and Denise MacMillan

Description:  The properties of contaminants can transform due to environmental and/or biological interactions and reactions; however, the occurrence, fate, and toxicity of transformation products (TPs) are largely unknown.  Investigation of TPs from emerging contaminants is critical to better inform environmental and human health risk assessments by filling data gaps.  Non-targeted analysis (NTA) and HR-AM are important tools for the identification of TPs of emerging concern.  However, identification is still a challenge due to 1) the difficulty in predicting transformation pathways for environmentally relevant chemicals, 2) abundance and complexity of data generated with NTA and HR-AM techniques, 3) complexity of matrices, 4) chemical variety, and 5) lack of standards. 

This platform and poster session will focus on (but is not limited to): identification and occurrence of novel biological and environmental TPs; development, advances, and availability of analytical and computational tools (e.g., predictive tools and/or databases) and workflows for identification; and application to environmental and biological matrices for any class of emerging organic contaminants, including cannabinoid pesticides and per- and polyfluoroalkyl substances (PFAS).

Gabby Black was recently selected as an Analytical Chemistry Diversity Colloquium (AC/DC) Rising star speaker for their May seminars. Click here to view last year’s winners.

Gabby is an active member in BP4NTA leading multiple efforts within the group. She was crucial for the publication of the Chem Space Tool  and she is currently the co-chair of the Journals and Outreach committee for BP4NTA. We spearheaded Gabby’s nomination as recognition for her contribution to the group and the field of environmental and analytical chemistry.

Gabby’s selection letter reads: “The committee was very impressed with your accomplishments to date as well as the strong letters of support provided by your current and past advisors. Your research accomplishments to date are stellar and will have a sustained impact on the field of measurement science. The committee also expressed gratitude and enthusiasm for your efforts in promoting inclusive and equitable learning and research environments.”

Congratulations Gabby!

Update: Gabby will give a seminar along with other Rising Stars on May 10th. Here is the agenda:

Wednesday, May 10^th. Rising Star Celebration Part 1 (1:00 – 2:30 pm EST)

1. Tammi van Neel (Univ. of Washington) Localized cell-surface sampling using functionalized beads.
2. Lamyaa Almehmadi (SUNY Albany) Enhanced Raman spectroscopy techniques for drug discovery, mRNA vaccine stability, and forensics.
3. Dr. Gabrielle Black (U.S. Geological Survey) Investigating potential mammary gland carcinogens in California drinking water.

Wednesday, May 17^th. Rising Star Celebration Part 2 (1:00 – 2:00 pm EST)

1. Genesis Barzallo (CalState Los Angeles) Exploring the complex chemical composition of plastic waste-derived alternative fuels.
2. Nathan Dominique (Univ. of Notre Dame) A chemical and analytical toolbox for N-heterocyclic carbene monolayers.

The International Conference on Non-Target Screening (ICNTS 23) is coming up later this year. If you are involved with non-targeted analysis (NTA or NTS), you don’t want to miss this! Click here to visit the official website.

ICNTS will be held in Erding, Germany (near Munich) October 16-19, 2023. Abstracts for talks and posters are accepted until May 31 and later poster submissions are accepted until August 31.

BP4NTA’s very own co-chair, Christine O’Donnell, will give a keynote about BP4NTA on Day 4 in a session titled “NTS Harmonization and Reporting Strategies”.

Other session topics include:

• Computational Mass Spectrometry
• NTS in Metabolomics
• NTS in Foodomics
• GC-MS goes NTS
• NTS in Health Care, Doping and Forensics
• Commercial NTS Solutions by GC-(MS(/MS)
• Soft Ionization in NTS
• Ion Mobility in NTS
• NTS in Environmental Analysis
• Commercial NTS Solutions by LC-(MS(/MS)
• Special session organized by the ‘FA Non Target Screening’ (German Water Chemistry Society)

Measurement challenges and how to tackle them: Per and Polyfluoroalkyl Substances (PFAS) and other Contaminants of Emerging Concern (CEC)

Jacqueline Bangma(1), Helmer Jonathan Korb(2), Lilit Ispiryan(3), and Jessica Lynn Reiner(4)

(1) U.S. Environmental Protection Agency, Durham, NC; (2) Sales / Applications, iChrom Solutions; (3) Applications Development, Axel Semrau, Germany, (4) National Institute of Standards and Technology

Chemical measurements are at the foundation of understanding the presence of contaminants of emerging concern (CEC) in the environment, and quantifying CEC concentrations in both the environment and model systems are key to understanding their associated toxicology. However, the detection of many CECs in environmental matrices can lead to unique measurement challenges that, if not recognized, can lead to falsely inflated or deflated measurements. Measurement challenges can arise from numerous sources depending on the field in question. Some examples of challenges from analytical chemistry include matrix suppression, matrix interferences, and in-source artifacts. Recently, investigations of PFAS in biological (e.g. muscle tissue, serum, placenta) and environmental matrices (e.g. groundwater, landfill leachate, food products) have identified several instances of analytical interferences where compounds interfere with quantitation of both short (e.g. PFBA and PFPeA) and long chain PFAS (e.g. PFOS and PFHxS) using low-resolution targeted mass spectrometry. Therefore, the focus of this session is to highlight, and share known and potentially unknown instances of PFAS and CEC measurement challenges with the wider scientific community. In addition, this session hopes to highlight methodologies that can help address measurement challenges including but not limited to analytical set-up (e.g., automated online SPE coupled with LC-MS/MS, adjustments to chromatography conditions, and monitoring for additional transitions).  Authors encourage submissions from the mass spectral field, but also encourage submissions relating to other fields that may experience measurement challenges in some form (e.g. lab-based bioassays) related to CECs. This session will allow researchers to share experiences, foster collaboration, increase awareness of measurement challenges and how to address them across the scientific community.

Title: Beyond Legacy PFAS: Human Exposure to Novel PFAS and PFAS Mixtures

Chairs:

Carrie McDonough, Carnegie Mellon University Department of Chemistry

Natalia Soares Quinete, Florida International University, Department of Chemistry

Amina Salamova, Rollins School of Public Health, Emory University

Per- and polyfluoroalkyl substances (PFAS) are a compound class comprised of thousands of fluorinated organic compounds that are extensively used in various industrial and consumer applications such as water-, grease-, and stain-repellents, surfactants, and lubricants. Perfluorooctanoic acid (PFOA) and perfluorooctane sulfonic acid (PFOS), commonly referred to as legacy PFAS, have been widely used since the 1940s. However, their manufacturing and use have been regulated over the last two decades due to their persistence, bioaccumulation, and toxicity to wildlife and humans. As a result of these restrictions, other PFAS have become more widely used and are now being discovered and measured in environmental samples and human tissues due to advances in analytical chemistry (e.g., non-targeted analysis). Legacy PFAS are known to be widespread in human blood but accumulation of novel PFAS in human fluids and tissues is incipient and much remains to be learned about human exposure, toxicokinetics, and effects for these novel compounds. This symposium focuses on human exposure to PFAS of emerging and immediate concern and progress towards a more comprehensive understanding of total PFAS body burden, and will not include discussions of only “legacy” PFAS (PFOS and PFOA). In addition, research using innovative approaches to characterize the PFAS exposome elucidating human health outcomes from environmental exposure would be of interest.

If you plan to attend the Society of Environmental Toxicology and Chemistry (SETAC) 44th annual North America Meeting in Louisville, Kentucky this November, look out for the following sessions proposed by some of our members:

Title: Advances to address challenges in Non-targeted Analysis for Environmental Risk Assessment

Chairs: Natalia Quinete, Juliane Brown, Ruth Marfil-Vega and Gabby Black.

The topics in this session will include studies aimed at improving the reliability, reproducibility, and understandability of NTA methods and results through the application of NTA for the identification of organic contaminants in various environmental sample types (soil, water, air, etc.); fate and transport studies; pollution source identification; efficacy evaluation of environmental remediation efforts by NTA; development of NTA methods, workflows, and tools for ERA; quantitative NTA (qNTA), and uses of NTA for risk assessment of “unknown” compounds.

The Special Issue “Analytical Strategies in Molecular Food, Environmental and Biomedical Screening” in the MDPI journal ‘Molecules’ uses the SRT tool for authors and editors if it comes to a manuscript submission containing the topic non-target screening.

https://www.mdpi.com/journal/molecules/special_issues/GB65A1Z15E

A team of eighteen BP4NTA members, led by Gabby Black (USGS) and Charlie Lowe (USEPA), recently published a Trends article titled “Exploring chemical space in non-targeted analysis: a proposed ChemSpace tool”. This publication outlines a proposed tool that would utilize various chemometric models to define the chemical space coverage of a nontargeted analysis research project. While the tool itself is still under development, the authors outline the various aspects of sampling, sample processing, data acquisition, and data analysis that influence the types of compounds that are extractable, detectable, and identifiable based on NTA workflows. Furthermore, the authors encourage researchers to begin thinking of chemical space and utilize existing tools to help better understand NTA results. For example, is a compound not identified because it is not present in the sample, or is the extraction method or acquisition mode unable to identify it? The ChemSpaceTool strives to not only provide context for results, but also improve performance and decrease method development time. The article is available here!