{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,30]],"date-time":"2026-07-30T13:18:39Z","timestamp":1785417519320,"version":"3.56.0"},"reference-count":43,"publisher":"MDPI AG","issue":"7","license":[{"start":{"date-parts":[[2026,6,29]],"date-time":"2026-06-29T00:00:00Z","timestamp":1782691200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/100000066","name":"National Institute of Environmental Health Sciences","doi-asserted-by":"publisher","award":["P42 ES027704"],"award-info":[{"award-number":["P42 ES027704"]}],"id":[{"id":"10.13039\/100000066","id-type":"DOI","asserted-by":"publisher"}]},{"award":["P42 ES027704"],"award-info":[{"award-number":["P42 ES027704"]}],"id":[{"id":"https:\/\/ror.org\/00j4k1h63","id-type":"ROR","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Toxics"],"abstract":"<jats:p>Commonly occurring polychlorinated biphenyls (PCBs) in the environment have been linked to a broad range of adverse toxicological effects in both animals and humans. In this study, in vitro, in silico, and in vivo models were used to investigate the surface interactions of PCBs with green-engineered clays (GECs). Earlier studies showed that these GECs significantly reduced the toxicities of important planar aromatic chemicals such as benzene and aflatoxin B1 along with ochratoxin A, a chlorinated aromatic chemical. The overall objective for this study was to show that GECs could tightly adsorb PCBs, resulting in a decrease in toxicity of a commercial PCB mixture (Aroclor 1260). Gastrointestinal pH and temperature were simulated in vitro, and the clay surface binding interactions of six PCBs were characterized using isothermal analyses. Molecular dynamics (MD) simulations were employed to provide atomistic understanding into PCB congener interactions with parent and chlorophyll-amended clays. To confirm the ability of GECs to protect a living organism, Aroclor 1260 was investigated using a well-established hydra bioassay. According to simulations, coplanar PCBs had an increased probability of binding to parent clay compared to non-coplanar ones, in line with experiments, due to their ability to lay flat on the clay surface. Chlorophyll amendments enhanced binding of all PCBs according to both experiments and computations. Within the simulations, chlorophyll amendments facilitated both coplanar as well as non-coplanar PCBs to directly bind to the clay and additionally interact with chlorophyll amendments, as well as to bind to chlorophyll amendments without necessarily interacting with the clay. Aroclor 1260 caused irreversible damage to hydra. At 0.05% inclusion, parent clay offered limited protection (20%) while GECs offered 55% to 65% protection, showing the advantage of GECs over parent clays. The findings of this study indicate that edible GECs adsorb PCBs, with the highest sorption associated with the coplanar congeners. Further studies are warranted to determine the application of GECs as potential disaster-response supplements in the diet to reduce the bioavailability of PCBs from contaminated food and water, especially following floods and other emergencies.<\/jats:p>","DOI":"10.3390\/toxics14070573","type":"journal-article","created":{"date-parts":[[2026,6,30]],"date-time":"2026-06-30T00:55:11Z","timestamp":1782780911000},"page":"573","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Green-Engineered Clays Tightly Adsorb and Detoxify Environmentally Persistent Polychlorinated Biphenyls and Complex Mixtures"],"prefix":"10.3390","volume":"14","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-5434-1359","authenticated-orcid":false,"given":"Johnson O.","family":"Oladele","sequence":"first","affiliation":[{"name":"Interdisciplinary Faculty of Toxicology, Texas A&M University, College Station, TX 77843, USA"},{"name":"Department of Veterinary Physiology and Pharmacology, College of Veterinary Medicine & Biomedical Sciences, Texas A&M University, College Station, TX 77843, USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0008-3636-0813","authenticated-orcid":false,"given":"Xenophon","family":"Xenophontos","sequence":"additional","affiliation":[{"name":"Artie McFerrin Department of Chemical Engineering, College of Engineering, Texas A&M University, College Station, TX 77843, USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3342-2651","authenticated-orcid":false,"given":"Phanourios","family":"Tamamis","sequence":"additional","affiliation":[{"name":"Artie McFerrin Department of Chemical Engineering, College of Engineering, Texas A&M University, College Station, TX 77843, USA"},{"name":"Department of Materials Science and Engineering, College of Engineering, Texas A&M University, College Station, TX 77840, USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2115-3060","authenticated-orcid":false,"given":"Stephen","family":"Safe","sequence":"additional","affiliation":[{"name":"Interdisciplinary Faculty of Toxicology, Texas A&M University, College Station, TX 77843, USA"},{"name":"Department of Veterinary Physiology and Pharmacology, College of Veterinary Medicine & Biomedical Sciences, Texas A&M University, College Station, TX 77843, USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Timothy D.","family":"Phillips","sequence":"additional","affiliation":[{"name":"Interdisciplinary Faculty of Toxicology, Texas A&M University, College Station, TX 77843, USA"},{"name":"Department of Veterinary Physiology and Pharmacology, College of Veterinary Medicine & Biomedical Sciences, Texas A&M University, College Station, TX 77843, USA"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2026,6,29]]},"reference":[{"key":"ref_1","first-page":"47","article-title":"PCBs: Structure-function relationships and mechanism of action","volume":"60","author":"Safe","year":"1985","journal-title":"Environ. Health Perspect."},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"275","DOI":"10.1016\/j.ecoenv.2004.06.003","article-title":"The public health implications of polychlorinated biphenyls (PCBs) in the environment","volume":"59","author":"Ross","year":"2004","journal-title":"Ecotoxicol. Environ. Saf."},{"key":"ref_3","doi-asserted-by":"crossref","first-page":"450","DOI":"10.1016\/j.ecoenv.2018.10.052","article-title":"Occurrence, distribution and possible sources of polychlorinated biphenyls (PCBs) in the surface water from the Bay of Bengal coast of Bangladesh","volume":"167","author":"Tokumura","year":"2019","journal-title":"Ecotoxicol. Environ. Saf."},{"key":"ref_4","doi-asserted-by":"crossref","first-page":"106284","DOI":"10.1016\/j.aquatox.2022.106284","article-title":"Toxicity of polychlorinated biphenyls in aquatic environments\u2014A review","volume":"251","author":"Ngoubeyou","year":"2022","journal-title":"Aquat. Toxicol."},{"key":"ref_5","doi-asserted-by":"crossref","first-page":"9029","DOI":"10.1021\/acs.est.2c01204","article-title":"Persistent Problem: Global Challenges to Managing PCBs","volume":"56","author":"Melymuk","year":"2022","journal-title":"Environ. Sci. Technol."},{"key":"ref_6","doi-asserted-by":"crossref","first-page":"56","DOI":"10.1007\/s10653-025-02362-7","article-title":"Polychlorinated biphenyls induced toxicities upon cell lines and stem cells: A review","volume":"47","author":"Hashmi","year":"2025","journal-title":"Environ. Geochem. Health"},{"key":"ref_7","doi-asserted-by":"crossref","first-page":"1731","DOI":"10.1021\/acs.est.2c07281","article-title":"Toxicity impacts on human adipose MSCs acutely exposed to Aroclor and non Aroclor mixtures of PCBs","volume":"57","author":"Liszewski","year":"2023","journal-title":"Environ. Sci. Technol."},{"key":"ref_8","doi-asserted-by":"crossref","first-page":"120944","DOI":"10.1016\/j.watres.2023.120944","article-title":"Adsorption and removal of polystyrene nanoplastics from water by green-engineered clays","volume":"249","author":"Wang","year":"2024","journal-title":"Water Res."},{"key":"ref_9","first-page":"35","article-title":"Leveraging Natural Products as Viable Sorbents for the Detoxification and Remediation of Emerging Contaminants. Wasting, Wanting, and Wealth Creation in Agri-Food Systems in Africa","volume":"2","author":"Oladele","year":"2025","journal-title":"Circularity"},{"key":"ref_10","doi-asserted-by":"crossref","first-page":"87","DOI":"10.3109\/10408449409049308","article-title":"Polychlorinated biphenyls (PCBs): Environmental impact, biochemical and toxic responses, and implications for risk assessment","volume":"24","author":"Safe","year":"1994","journal-title":"Crit. Rev. Toxicol."},{"key":"ref_11","doi-asserted-by":"crossref","first-page":"1567","DOI":"10.1021\/es00032a012","article-title":"Quantitative structure-property relationships for aqueous solubilities and Henry\u2019s law constants of polychlorinated biphenyls","volume":"26","author":"Dunnivant","year":"1992","journal-title":"Environ. Sci. Technol."},{"key":"ref_12","doi-asserted-by":"crossref","first-page":"113210","DOI":"10.1016\/j.envpol.2019.113210","article-title":"Strong adsorption of Polychlorinated Biphenyls by processed montmorillonite clays: Potential applications as toxin enterosorbents during disasters and floods","volume":"255","author":"Wang","year":"2019","journal-title":"Environ. Pollut."},{"key":"ref_13","doi-asserted-by":"crossref","unstructured":"Othman, N., Ismail, Z., Selamat, M.I., Sheikh Abdul Kadir, S.H., and Shibraumalisi, N.A. (2022). A Review of Polychlorinated Biphenyls (PCBs) Pollution in the Air: Where and How Much Are We Exposed to?. Int. J. Environ. Res. Public Health, 19.","DOI":"10.3390\/ijerph192113923"},{"key":"ref_14","unstructured":"IARC Working Group on the Evaluation of Carcinogenic Risks to Humans (2026, April 25). 1. EX-POSURE DATA, Polychlorinated Biphenyls and Polybrominated Biphenyls, Available online: https:\/\/www.ncbi.nlm.nih.gov\/books\/NBK361688\/."},{"key":"ref_15","doi-asserted-by":"crossref","first-page":"599","DOI":"10.1021\/jf970604v","article-title":"Isothermal adsorption of aflatoxin B1 on HSCAS clay","volume":"46","author":"Grant","year":"1998","journal-title":"J. Agric. Food Chem."},{"key":"ref_16","doi-asserted-by":"crossref","first-page":"138","DOI":"10.1093\/jat\/5.3.138","article-title":"Synthesis of the octa- and nonachlorobiphenyl isomers and congeners and their quantitation commercial polychlorinated biphenyls and identification in human breast milk","volume":"5","author":"Mullin","year":"1981","journal-title":"J. Anal. Toxicol."},{"key":"ref_17","doi-asserted-by":"crossref","first-page":"468","DOI":"10.1021\/es00124a014","article-title":"High-resolution PCB analysis: Synthesis and chromatographic properties of all 209 PCB congeners","volume":"18","author":"Mullins","year":"1984","journal-title":"Environ. Sci. Technol."},{"key":"ref_18","doi-asserted-by":"crossref","first-page":"118788","DOI":"10.1016\/j.watres.2022.118788","article-title":"Development and characterization of chlorophyll-amended montmorillonite clays for the adsorption and detoxification of benzene","volume":"221","author":"Rivenbark","year":"2022","journal-title":"Water Res."},{"key":"ref_19","doi-asserted-by":"crossref","unstructured":"Oladele, J.O., Wang, M., Xenophontos, X., Lilly, K., Tamamis, P., and Phillips, T.D. (2024). Chlorophyll-Amended Organoclays for the Detoxification of Ochratoxin A. Toxins, 16.","DOI":"10.3390\/toxins16110479"},{"key":"ref_20","doi-asserted-by":"crossref","first-page":"237","DOI":"10.3390\/separations10040237","article-title":"Green-engineered barrier creams with montmorillonite-chlorophyll clays as adsorbents for benzene, toluene, and xylene","volume":"10","author":"Wang","year":"2023","journal-title":"Separations"},{"key":"ref_21","doi-asserted-by":"crossref","first-page":"1088","DOI":"10.1007\/s002160050310","article-title":"Ultraviolet absorption spectra of all 209 polychlorinated biphenyls evaluated by principal component analysis","volume":"357","author":"Andersson","year":"1997","journal-title":"Fresenius\u2019 J. Anal. Chem."},{"key":"ref_22","unstructured":"Hutzinger, O., Safe, S., and Zitko, V. (1974). The Chemistry of PCB\u2019s, CRC Press."},{"key":"ref_23","doi-asserted-by":"crossref","first-page":"921","DOI":"10.1016\/j.cej.2015.07.021","article-title":"Determination of adsorption isotherm parameters with correlated errors by measurement error models","volume":"281","author":"Yan","year":"2015","journal-title":"Chem. Eng. J."},{"key":"ref_24","unstructured":"Gong, J. (2025, August 06). Rshiny. Available online: https:\/\/jgong9.shinyapps.io\/chemistry_app\/."},{"key":"ref_25","doi-asserted-by":"crossref","first-page":"D1516","DOI":"10.1093\/nar\/gkae1059","article-title":"PubChem 2025 update","volume":"53","author":"Kim","year":"2025","journal-title":"Nucleic Acids Res."},{"key":"ref_26","unstructured":"PDB (2025, August 06). Chlorophyll A CLA. Available online: https:\/\/www.rcsb.org\/ligand\/CLA."},{"key":"ref_27","doi-asserted-by":"crossref","first-page":"235","DOI":"10.1093\/nar\/28.1.235","article-title":"The Protein Data Bank","volume":"28","author":"Berman","year":"2000","journal-title":"Nucleic Acids Res."},{"key":"ref_28","doi-asserted-by":"crossref","first-page":"1859","DOI":"10.1002\/jcc.20945","article-title":"CHARMM-GUI: A web-based graphical user interface for CHARMM","volume":"29","author":"Jo","year":"2008","journal-title":"J. Comput. Chem."},{"key":"ref_29","doi-asserted-by":"crossref","first-page":"405","DOI":"10.1021\/acs.jctc.5b00935","article-title":"CHARMM-GUI Input Generator for NAMD, GROMACS, AMBER, OpenMM, and CHARMM\/OpenMM Simulations Using the CHARMM36 Additive Force Field","volume":"12","author":"Lee","year":"2016","journal-title":"J. Chem. Theory Comput."},{"key":"ref_30","doi-asserted-by":"crossref","first-page":"1545","DOI":"10.1002\/jcc.21287","article-title":"CHARMM: The biomolecular simulation program","volume":"30","author":"Brooks","year":"2009","journal-title":"J. Comput. Chem."},{"key":"ref_31","doi-asserted-by":"crossref","first-page":"479","DOI":"10.1021\/acs.jctc.1c00996","article-title":"CHARMM-GUI Nanomaterial Modeler for Modeling and Simulation of Nanomaterial Systems","volume":"18","author":"Choi","year":"2022","journal-title":"J. Chem. Theory Comput."},{"key":"ref_32","doi-asserted-by":"crossref","first-page":"1754","DOI":"10.1021\/la3038846","article-title":"Thermodynamically consistent force fields for the assembly of inorganic, organic, and biological nanostructures: The INTERFACE force field","volume":"29","author":"Heinz","year":"2013","journal-title":"Langmuir ACS J. Surf. Colloids"},{"key":"ref_33","doi-asserted-by":"crossref","unstructured":"Oladele, J.O., Xenophontos, X., Elizondo, G.M., Daasari, Y., Wang, M., Tamamis, P., Johnson, N.M., and Phillips, T.D. (2025). Green-Engineered Montmorillonite Clays for the Adsorption, Detoxification, and Mitigation of Aflatoxin B1 Toxicity. Toxins, 17.","DOI":"10.3390\/toxins17030131"},{"key":"ref_34","doi-asserted-by":"crossref","first-page":"293","DOI":"10.1007\/s11270-025-07930-2","article-title":"Adsorption of Per- and Polyfluoroalkyl Substances by Edible Nutraceutical-Amended Montmorillonite Clays: In Vitro, In Vivo and In Silico Enterosorption Strategies","volume":"236","author":"Oladele","year":"2025","journal-title":"Water Air Soil Pollut."},{"key":"ref_35","doi-asserted-by":"crossref","first-page":"109215","DOI":"10.1016\/j.compchemeng.2025.109215","article-title":"Caffeine, Riboflavin and Curcumin Amended Clays for PFAS Binding","volume":"201","author":"Xenophontos","year":"2025","journal-title":"Comput. Chem. Eng."},{"key":"ref_36","doi-asserted-by":"crossref","first-page":"111836","DOI":"10.1016\/j.jece.2023.111836","article-title":"Green-engineered clay- and carbon-based composite materials for the adsorption of benzene from air","volume":"12","author":"Rivenbark","year":"2024","journal-title":"J. Environ. Chem. Eng."},{"key":"ref_37","doi-asserted-by":"crossref","first-page":"3144","DOI":"10.1021\/ci300363c","article-title":"Automation of the CHARMM General Force Field (CGenFF) I: Bond perception and atom typing","volume":"52","author":"Vanommeslaeghe","year":"2012","journal-title":"J. Chem. Inf. Model."},{"key":"ref_38","doi-asserted-by":"crossref","first-page":"30","DOI":"10.1016\/j.jmgm.2015.03.001","article-title":"Revised force-field parameters for chlorophyll-a, pheophytin-a and plastoquinone-9","volume":"58","author":"Guerra","year":"2015","journal-title":"J. Mol. Graph. Model."},{"key":"ref_39","doi-asserted-by":"crossref","first-page":"33","DOI":"10.1016\/0263-7855(96)00018-5","article-title":"VMD: Visual molecular dynamics","volume":"14","author":"Humphrey","year":"1996","journal-title":"J. Mol. Graph."},{"key":"ref_40","unstructured":"Wilby, O.K. (1988, January 3). The Hydra regeneration assay. Proceedings of the Workshop Organised by Association Francaise de Teratologie, Royaumont, France."},{"key":"ref_41","doi-asserted-by":"crossref","first-page":"109066","DOI":"10.1016\/j.toxicon.2026.109066","article-title":"Adsorption and detoxification of ochratoxin A using hydrophobic bentonite clay","volume":"276","author":"Oladele","year":"2026","journal-title":"Toxicon"},{"key":"ref_42","doi-asserted-by":"crossref","first-page":"2796","DOI":"10.1021\/es505205p","article-title":"Integrating structural and thermodynamic mechanisms for sorption of PCBs by montmorillonite","volume":"49","author":"Liu","year":"2015","journal-title":"Environ. Sci. Technol."},{"key":"ref_43","doi-asserted-by":"crossref","first-page":"14090","DOI":"10.1021\/acsomega.1c00481","article-title":"Combining Experimental Isotherms, Minimalistic Simulations, and a Model to Understand and Predict Chemical Adsorption onto Montmorillonite Clays","volume":"6","author":"Orr","year":"2021","journal-title":"ACS Omega"}],"container-title":["Toxics"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/www.mdpi.com\/2305-6304\/14\/7\/573\/pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,7,8]],"date-time":"2026-07-08T17:56:44Z","timestamp":1783533404000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.mdpi.com\/2305-6304\/14\/7\/573"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,6,29]]},"references-count":43,"journal-issue":{"issue":"7","published-online":{"date-parts":[[2026,7]]}},"alternative-id":["toxics14070573"],"URL":"https:\/\/doi.org\/10.3390\/toxics14070573","relation":{},"ISSN":["2305-6304"],"issn-type":[{"value":"2305-6304","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,6,29]]}}}