Modeling and Measuring PFAS - Biomolecule Interactions
PFAS bioaccumulation and toxicity have been linked to their interactions with various biomoleculares, including phospholipids found in cell membranes, carrier proteins in blood, membrane and intracellular transporters, and nuclear receptors. We are leveraging in vitro assays, such as equilibrium dialysis and solid-supported lipid membrane partitioning, to measure the relative affinity of structurally diverse PFAS for membranes and proteins. We are also developing improved methods for the in silico prediction of PFAS-protein interactions using quantum chemical methods, molecular dynamics, and molecular docking. This research, supported by the NSF, NIH, and SERDP, is seeking to enable high-throughput prediction of PFAS toxicity and reactivity and provide pathways towards designing enzymes for enhanced degradation of highly fluorinated molecules.
Related Publications:
Cao, Y., Ng, C.A.* High-throughput Screening of Protein Interactions with Per-and Polyfluoroalkyl Substances (PFAS) Used in Photolithography. Journal of Hazardous Materials, 2025. Accepted.
Chen, R., Muensterman, D., Field, J., and Ng, C.* Deriving membrane-water and protein-water partition coefficients from in vitro experiments for per- and polyfluoroalkyl substances. Environmental Science & Technology. 2025. Accepted.
Marciesky, M., Aga, D., Bradley, I., Aich, N., and Ng, C.* Mechanisms and Opportunities for rational in silico design of enzymes to degrade per- and polyfluoroalkyl substances. Journal of Chemical Information and Modeling. 2023, 63, 23, 7299–7319
PFAS bioaccumulation and toxicity have been linked to their interactions with various biomoleculares, including phospholipids found in cell membranes, carrier proteins in blood, membrane and intracellular transporters, and nuclear receptors. We are leveraging in vitro assays, such as equilibrium dialysis and solid-supported lipid membrane partitioning, to measure the relative affinity of structurally diverse PFAS for membranes and proteins. We are also developing improved methods for the in silico prediction of PFAS-protein interactions using quantum chemical methods, molecular dynamics, and molecular docking. This research, supported by the NSF, NIH, and SERDP, is seeking to enable high-throughput prediction of PFAS toxicity and reactivity and provide pathways towards designing enzymes for enhanced degradation of highly fluorinated molecules.
Related Publications:
Cao, Y., Ng, C.A.* High-throughput Screening of Protein Interactions with Per-and Polyfluoroalkyl Substances (PFAS) Used in Photolithography. Journal of Hazardous Materials, 2025. Accepted.
Chen, R., Muensterman, D., Field, J., and Ng, C.* Deriving membrane-water and protein-water partition coefficients from in vitro experiments for per- and polyfluoroalkyl substances. Environmental Science & Technology. 2025. Accepted.
Marciesky, M., Aga, D., Bradley, I., Aich, N., and Ng, C.* Mechanisms and Opportunities for rational in silico design of enzymes to degrade per- and polyfluoroalkyl substances. Journal of Chemical Information and Modeling. 2023, 63, 23, 7299–7319
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Designing Sustainable Sorbents for Short-chain PFAS
Short-chain PFAS are representatives of the recently defined class of "Persistent, Mobile, and Toxic" or PMT compounds. Shorter-chain PFAS are more water soluble and therefore more difficult to remove from drinking water via traditional sorbents like granular activated carbon. Ion exchange resins, though more effective, also require frequent regeneration. The Ng lab is exploring the use of proteins as sorbents, by identifying and exploiting specific interactions of short-chain PFAS with proteins that could be used to design biodegradable sorbents. This work has been funded by the NSF and SERDP.
Related publications:
Smaili, H., and Ng, C.*, Adsorption as a remediation technology for short-chain per- and polyfluoroalkyl substances (PFAS) from water – a critical review. Environ. Sci.: Water Res. Technol., 2023, 9, 344-362.
Khazaee, M.†, Christie, E.†, Michalsen, M., Field, J., and Ng, C.* 2021 Perfluoroalkyl acid binding with peroxisome proliferator-activated receptors ⍺, 𝛾, and δ and fatty acid binding proteins by equilibrium dialysis with a comparison of methods. Toxics. 9(3):45. †co-first authors.
Short-chain PFAS are representatives of the recently defined class of "Persistent, Mobile, and Toxic" or PMT compounds. Shorter-chain PFAS are more water soluble and therefore more difficult to remove from drinking water via traditional sorbents like granular activated carbon. Ion exchange resins, though more effective, also require frequent regeneration. The Ng lab is exploring the use of proteins as sorbents, by identifying and exploiting specific interactions of short-chain PFAS with proteins that could be used to design biodegradable sorbents. This work has been funded by the NSF and SERDP.
Related publications:
Smaili, H., and Ng, C.*, Adsorption as a remediation technology for short-chain per- and polyfluoroalkyl substances (PFAS) from water – a critical review. Environ. Sci.: Water Res. Technol., 2023, 9, 344-362.
Khazaee, M.†, Christie, E.†, Michalsen, M., Field, J., and Ng, C.* 2021 Perfluoroalkyl acid binding with peroxisome proliferator-activated receptors ⍺, 𝛾, and δ and fatty acid binding proteins by equilibrium dialysis with a comparison of methods. Toxics. 9(3):45. †co-first authors.
Mitigating PFAS Impacts on Contaminated Pavements
The long-term use of aqueous film-forming foams (AFFF) at airports, fire training, and DOD sites has led to widespread contamination of pavement surfaces, including both concrete and asphalt. The spatial distribution, leachability, and continued release of PFAS from this materials is still poorly understood, and there is a critical need to understand how these contaminated materials may be treated in order to mitigate PFAS releases and potentially enable beneficial reuse from some of the impacted materials. Our group is working to characterize, treat, and test AFFF-contaminated pavement materials and commercially available amendments, sealants, and cleaning products. This work is funded by SERDP.
The long-term use of aqueous film-forming foams (AFFF) at airports, fire training, and DOD sites has led to widespread contamination of pavement surfaces, including both concrete and asphalt. The spatial distribution, leachability, and continued release of PFAS from this materials is still poorly understood, and there is a critical need to understand how these contaminated materials may be treated in order to mitigate PFAS releases and potentially enable beneficial reuse from some of the impacted materials. Our group is working to characterize, treat, and test AFFF-contaminated pavement materials and commercially available amendments, sealants, and cleaning products. This work is funded by SERDP.
Mapping PFAS in Poorly Studied Regions
As outlined in the feature article "Addressing Urgent Questions for PFAS in the 21st Century" by Ng and collaborators, there are many areas of the world where there is very little known about the extent of PFAS contamination. To help fill in these critical data gaps, were are partnering with researchers at Pitt Public Health, the School of Nursing, and their collaborators around the world to acquire samples of key exposure media for PFAS testing. We currently have ongoing efforts in Ghana (key collaborator, Dr. Nesta Bortey-Sam, Environmental and Occupational Health), Suriname (key collaborator, Dr. Firoz Abdoel Wahid, Environmental and Occupational Health), and American Samoa (key collaborator, Dr. Lacey Heinsberg, School of Nursing).
As outlined in the feature article "Addressing Urgent Questions for PFAS in the 21st Century" by Ng and collaborators, there are many areas of the world where there is very little known about the extent of PFAS contamination. To help fill in these critical data gaps, were are partnering with researchers at Pitt Public Health, the School of Nursing, and their collaborators around the world to acquire samples of key exposure media for PFAS testing. We currently have ongoing efforts in Ghana (key collaborator, Dr. Nesta Bortey-Sam, Environmental and Occupational Health), Suriname (key collaborator, Dr. Firoz Abdoel Wahid, Environmental and Occupational Health), and American Samoa (key collaborator, Dr. Lacey Heinsberg, School of Nursing).
What's in our Food?
Persistent, bioaccumulative contaminants can enter the human food system through multiple pathways, including directly from the environment during food production, or via processing, packaging, shipping, and storage. Our group has investigated the occurrence of legacy and emerging chemicals in a variety of domestic and imported foods and modeled the role of food choices including origin, husbandry (e.g. wild vs farmed fish), and production (e.g. conventional vs organic) to understand the landscape of consumer risk. This work has been funded by Pitt's Mascaro Center for Sustainable Innovation (MCSI) and the USDA.
Related Publications:
Bedi, M., Sapozhnikova, Y., and Ng, C.* Evaluating contamination of seafood purchased from U.S. retail stores by persistent environmental pollutants, pesticides, and veterinary drugs. Food Additives and Contaminants: Part A. 2024, 41(3):325-338. https://doi.org/10.1080/19440049.2024.2310128.
Sapozhnikova, Y.*, Taylor, R., Bedi, M., and Ng, C. Assessing per- and polyfluoroalkyl substances in globally sourced food packaging. Chemosphere 337(139381). DOI:10.1016/j.chemosphere.2023.139381.
Bedi, M., Sapozhnikova, Y, Taylor, RB, Ng C.* Per- and polyfluoroalkyl substances (PFAS) measured in seafood from a cross-section of retail stores in the United States. J Hazard Mater. 2023 Oct 5;459:132062. Epub 2023 Jul 13. doi: 10.1016/j.jhazmat.2023.132062 PubMed PMID: 37480610.
Bedi, M. and Ng, C.* 2020. Estimating polybrominated diphenyl ether (PBDE) exposure through seafood consumption in Switzerland using international food trade data. Environment International, 138, 105652.
Ng, C.*, Ritscher, A., Hungerbuehler, K. and von Goetz, N.* 2018. Polybrominated diphenyl ether (PBDE) accumulation in farmed salmon evaluated using a dynamic sea-cage production model. Environmental Science & Technology, 52(12): 6965 - 6973.
Ng, C.*, and N. von Goetz. 2017. The global food system as a transport pathway for hazardous chemicals: The missing link between emissions and exposure. Environmental Health Perspectives, 125(1): 1-7
Persistent, bioaccumulative contaminants can enter the human food system through multiple pathways, including directly from the environment during food production, or via processing, packaging, shipping, and storage. Our group has investigated the occurrence of legacy and emerging chemicals in a variety of domestic and imported foods and modeled the role of food choices including origin, husbandry (e.g. wild vs farmed fish), and production (e.g. conventional vs organic) to understand the landscape of consumer risk. This work has been funded by Pitt's Mascaro Center for Sustainable Innovation (MCSI) and the USDA.
Related Publications:
Bedi, M., Sapozhnikova, Y., and Ng, C.* Evaluating contamination of seafood purchased from U.S. retail stores by persistent environmental pollutants, pesticides, and veterinary drugs. Food Additives and Contaminants: Part A. 2024, 41(3):325-338. https://doi.org/10.1080/19440049.2024.2310128.
Sapozhnikova, Y.*, Taylor, R., Bedi, M., and Ng, C. Assessing per- and polyfluoroalkyl substances in globally sourced food packaging. Chemosphere 337(139381). DOI:10.1016/j.chemosphere.2023.139381.
Bedi, M., Sapozhnikova, Y, Taylor, RB, Ng C.* Per- and polyfluoroalkyl substances (PFAS) measured in seafood from a cross-section of retail stores in the United States. J Hazard Mater. 2023 Oct 5;459:132062. Epub 2023 Jul 13. doi: 10.1016/j.jhazmat.2023.132062 PubMed PMID: 37480610.
Bedi, M. and Ng, C.* 2020. Estimating polybrominated diphenyl ether (PBDE) exposure through seafood consumption in Switzerland using international food trade data. Environment International, 138, 105652.
Ng, C.*, Ritscher, A., Hungerbuehler, K. and von Goetz, N.* 2018. Polybrominated diphenyl ether (PBDE) accumulation in farmed salmon evaluated using a dynamic sea-cage production model. Environmental Science & Technology, 52(12): 6965 - 6973.
Ng, C.*, and N. von Goetz. 2017. The global food system as a transport pathway for hazardous chemicals: The missing link between emissions and exposure. Environmental Health Perspectives, 125(1): 1-7
Responding to Local Chemical Releases
We have been actively involved in measuring impacts of industrial activity and accidental chemical releases in our local region, leveraging our ability to analyze PFAS at trace levels. This includes monitoring drinking water levels of PFAS following the accidental release of firefighting foam into the drinking water distribution system of McKeesport, PA in 2021; sampling water, soils, and sediments in areas surrounding the February 2023 train derailment, chemical spill, and subsequent fire in East Palestine OH, and nearby areas across the border in PA; and evaluating the impacts of ongoing industrial activity on the air and water quality in Beaver County, PA. Our group is partnering with the Schools of the Health Sciences at Pitt to understand human exposure through indoor and outdoor air, dust, soils, and drinking water. This work is funded by the Pittsburgh Foundation, the Heinz Endowments, and the NIH.
Related Publications:
Niu, S.*, Dong, Z., Li, L., and Ng, C.* Identifying long-term health risks associated with environmental chemical incidents. Journal of Hazardous Materials. 2024 (478): 135432.
. Niu, S.; Zhu, X.; Chen, R.; Winchell, A.; Gao, P.; Barchowsky, A.; Buchanich, J. M.; Ng, C.* Personal Wearable Sampler for Per- and Polyfluoroalkyl Substances Exposure Assessment. Environ. Sci. Technol. Lett. 2024, 11, 4, 301–307.
We have been actively involved in measuring impacts of industrial activity and accidental chemical releases in our local region, leveraging our ability to analyze PFAS at trace levels. This includes monitoring drinking water levels of PFAS following the accidental release of firefighting foam into the drinking water distribution system of McKeesport, PA in 2021; sampling water, soils, and sediments in areas surrounding the February 2023 train derailment, chemical spill, and subsequent fire in East Palestine OH, and nearby areas across the border in PA; and evaluating the impacts of ongoing industrial activity on the air and water quality in Beaver County, PA. Our group is partnering with the Schools of the Health Sciences at Pitt to understand human exposure through indoor and outdoor air, dust, soils, and drinking water. This work is funded by the Pittsburgh Foundation, the Heinz Endowments, and the NIH.
Related Publications:
Niu, S.*, Dong, Z., Li, L., and Ng, C.* Identifying long-term health risks associated with environmental chemical incidents. Journal of Hazardous Materials. 2024 (478): 135432.
. Niu, S.; Zhu, X.; Chen, R.; Winchell, A.; Gao, P.; Barchowsky, A.; Buchanich, J. M.; Ng, C.* Personal Wearable Sampler for Per- and Polyfluoroalkyl Substances Exposure Assessment. Environ. Sci. Technol. Lett. 2024, 11, 4, 301–307.