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The helical twist adopted by perfluoroalkyl chains due to hyperconjugation involving their recalcitrant C\u2013F bonds governs their resistance to degradation, yet a quantitative, continuous metric for helicity has remained absent. Here we introduce a data-driven framework that quantifies backbone helicity using three statistical descriptors: void-state (binary occupancy) spatial autocorrelations, local backbone principal component analysis, and persistent homology. We further validate each statistical descriptor against geometric dihedral benchmarks and DFT-calculated Vibrational Circular Dichroism (VCD) spectra. The framework is initially established on a homologous series of perfluorocarboxylic acids (FC2 through FC16) and their hydrogenated analogues, then extended across perfluorosulfonic acids, fluorotelomer alcohols, polyfluoroalkyl hexanoic acid analogues, and longer-chain PFOA and PFOS analogues. Agreement between statistical, geometric, and spectroscopic definitions of helicity is established for PFCAs and extended to structurally distinct subfamilies, including PFOA analogues of varying fluorine content and perfluorosulfonic acids, demonstrating that the descriptors are robust to changes in headgroup chemistry and fluorine substitution pattern. The framework provides a chemistry-agnostic toolset for incorporating backbone conformation into predictive models of PFAS environmental fate and degradation reactivity.<\/jats:p>","DOI":"10.1021\/acs.jcim.6c01874","type":"journal-article","created":{"date-parts":[[2026,9,22]],"date-time":"2026-09-22T04:02:27Z","timestamp":1790049747000},"page":"12417-12429","source":"Crossref","is-referenced-by-count":1,"title":["Unraveling the\nPFAS Helix: A Statistical Approach"],"prefix":"10.1021","volume":"66","author":[{"given":"Pranoy","family":"Ray","sequence":"first","affiliation":[{"name":"Georgia Institute of Technology , , , ,","place":["Atlanta, Georgia, United States, 30332"]},{"name":"Georgia Institute of Technology , , , ,","place":["Atlanta, Georgia, United States, 30332"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Haden","family":"Cavalli","sequence":"additional","affiliation":[{"name":"Colorado School of Mines , , , ,","place":["Golden, Colorado, United States, 80401"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Gashaw","family":"Bizana","sequence":"additional","affiliation":[{"name":"Multiscale Technologies Inc. , , ,","place":["Atlanta, Georgia, United States, 30308"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Andrew R.","family":"Castillo","sequence":"additional","affiliation":[{"name":"Multiscale Technologies Inc. , , ,","place":["Atlanta, Georgia, United States, 30308"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5849-8919","authenticated-orcid":true,"given":"Shubham","family":"Vyas","sequence":"additional","affiliation":[{"name":"Colorado School of Mines , , , ,","place":["Golden, Colorado, United States, 80401"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ronald L.","family":"Siefert","sequence":"additional","affiliation":[{"name":"United States Naval Academy , , ,","place":["Annapolis, Maryland, United States, 21402"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Surya R.","family":"Kalidindi","sequence":"additional","affiliation":[{"name":"Georgia Institute of Technology , , , ,","place":["Atlanta, Georgia, United States, 30332"]},{"name":"Georgia Institute of Technology , , , ,","place":["Atlanta, Georgia, United States, 30332"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9712-5250","authenticated-orcid":true,"given":"Manoj","family":"Kolel-Veetil","sequence":"additional","affiliation":[{"name":"United States Naval Research Laboratory , , ,","place":["Washington, District of Columbia, United States, 20375"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,9,21]]},"reference":[{"key":"2026101208073334100_cit1","doi-asserted-by":"publisher","DOI":"10.1016\/j.coche.2023.100982","article-title":"The Promise\nof PFAS Remediation by the Fourth State of Matter","volume":"43","author":"Kolel-Veetil","year":"2024","journal-title":"Curr. Opin. Chem. Eng."},{"issue":"17","key":"2026101208073334100_cit2","doi-asserted-by":"publisher","DOI":"10.3390\/app15179311","article-title":"Prospects\nof Novel Technologies for PFAS Destruction in Water and Wastewater","volume":"15","author":"Capodaglio","year":"2025","journal-title":"Appl. Sci."},{"key":"2026101208073334100_cit3","doi-asserted-by":"publisher","DOI":"10.1016\/j.jwpe.2025.106941","article-title":"Transforming PFAS Management: A Critical\nReview of Machine Learning Applications for Enhanced Monitoring and\nTreatment","volume":"70","author":"Rahman","year":"2025","journal-title":"J. Water Process Eng."},{"key":"2026101208073334100_cit4","doi-asserted-by":"publisher","DOI":"10.1016\/j.ceja.2022.100421","article-title":"Recent\nadvances on PFAS degradation via thermal and nonthermal\nmethods","volume":"13","author":"Verma","year":"2023","journal-title":"Chem. Eng. J. Adv."},{"issue":"17","key":"2026101208073334100_cit5","doi-asserted-by":"publisher","first-page":"10668","DOI":"10.1021\/acs.est.0c02773","article-title":"Structural Dependence of Reductive\nDefluorination of Linear PFAS Compounds in a UV\/Electrochemical System","volume":"54","author":"Rao","year":"2020","journal-title":"Environ. Sci. Technol."},{"key":"2026101208073334100_cit6","unstructured":"CompTox Chemicals Dashboard. https:\/\/comptox.epa.gov\/dashboard\/chemical-lists\/pfasstruct. (accessed September 09, 2025)."},{"issue":"7","key":"2026101208073334100_cit7","doi-asserted-by":"publisher","DOI":"10.3390\/membranes12070662","article-title":"A Review on Removal\nand Destruction of Per- and Polyfluoroalkyl Substances (PFAS) by Novel\nMembranes","volume":"12","author":"Das","year":"2022","journal-title":"Membranes"},{"issue":"9","key":"2026101208073334100_cit8","doi-asserted-by":"publisher","DOI":"10.3390\/environments12090330","article-title":"Understanding PFAS\nAdsorption: How Molecular Structure Affects Sustainable Water Treatment","volume":"12","author":"Hamza","year":"2025","journal-title":"Environments"},{"issue":"3","key":"2026101208073334100_cit9","doi-asserted-by":"publisher","first-page":"606","DOI":"10.1002\/etc.4890","article-title":"Per- and Polyfluoroalkyl Substance\nToxicity and Human Health Review: Current State of Knowledge and Strategies\nfor Informing Future Research","volume":"40","author":"Fenton","year":"2020","journal-title":"Environ. Toxicol.\nChem."},{"key":"2026101208073334100_cit10","doi-asserted-by":"publisher","DOI":"10.1016\/j.envint.2024.108568","article-title":"Environmental Impact of PFAS: Filling Data Gaps Using Theoretical\nQuantum Chemistry and QSPR Modeling","volume":"185","author":"Mudlaff","year":"2024","journal-title":"Environ.\nInt."},{"key":"2026101208073334100_cit11","doi-asserted-by":"publisher","DOI":"10.1016\/j.jhazmat.2025.137943","article-title":"Advances in PFAS Electrochemical Reduction: Mechanisms,\nMaterials, and Future Perspectives","volume":"491","author":"Yin","year":"2025","journal-title":"J. Hazard.\nMater."},{"key":"2026101208073334100_cit12","doi-asserted-by":"publisher","DOI":"10.3389\/fenve.2025.1568542","article-title":"A Review on the Recent Mechanisms\nInvestigation of PFAS Electrochemical Oxidation Degradation: Mechanisms,\nDFT Calculation, and Pathways","volume":"4","author":"Li","year":"2025","journal-title":"Front. 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Technol."},{"issue":"31","key":"2026101208073334100_cit26","doi-asserted-by":"publisher","first-page":"8046","DOI":"10.1021\/acs.jpclett.5c01683","article-title":"Plasmon-Induced\nDegradation of Short-Chain PFAS by Noble Metal Nanoclusters","volume":"16","author":"Nayak","year":"2025","journal-title":"J. Phys. Chem. Lett."},{"key":"2026101208073334100_cit27","doi-asserted-by":"publisher","first-page":"148","DOI":"10.1016\/j.watres.2018.12.057","article-title":"The Influence\nof Molecular Structure on the Adsorption of PFAS to Fluid-Fluid Interfaces:\nUsing QSPR to Predict Interfacial Adsorption Coefficients","volume":"152","author":"Brusseau","year":"2019","journal-title":"Water Res."},{"key":"2026101208073334100_cit28","doi-asserted-by":"crossref","DOI":"10.1007\/978-3-319-17281-1","volume-title":"A Primer on QSAR\/QSPR Modeling: Fundamental\nConcepts","author":"Roy","year":"2015"},{"issue":"1","key":"2026101208073334100_cit29","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1007\/s40192-024-00389-9","article-title":"Lean CNNs for Mapping Electron Charge\nDensity Fields to Material Properties","volume":"14","author":"Ray","year":"2025","journal-title":"Integr.\nMater. Manuf. Innovations"},{"issue":"6","key":"2026101208073334100_cit30","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevMaterials.5.063802","article-title":"Machine Learning Approaches for Feature\nEngineering of the Crystal Structure: Application to the Prediction\nof the Formation Energy of Cubic Compounds","volume":"5","author":"Kaundinya","year":"2021","journal-title":"Phys. Rev. Mater."},{"issue":"1","key":"2026101208073334100_cit31","doi-asserted-by":"publisher","DOI":"10.1038\/s41524-025-01729-9","article-title":"Refining\nCoarse-Grained Molecular Topologies: A Bayesian Optimization Approach","volume":"11","author":"Ray","year":"2025","journal-title":"npj Comput. Mater."},{"key":"2026101208073334100_cit32","doi-asserted-by":"crossref","unstructured":"Ray, P.; Yuichiro, A.; Vankireddy, N.; Generale, A. P.; Masataka, N.; Haein, L.; Katsuhisa, Y.; Kalidindi, S. 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Hydrog.\nEnergy"},{"key":"2026101208073334100_cit41","doi-asserted-by":"publisher","first-page":"5109","DOI":"10.1039\/D3SE00845B","article-title":"Ti-Decorated\nC30 as a High-Capacity Hydrogen Storage Material: Insights from Density\nFunctional Theory","volume":"7","author":"Nair","year":"2023","journal-title":"Sustainable Energy Fuels"},{"issue":"49","key":"2026101208073334100_cit42","doi-asserted-by":"publisher","DOI":"10.1088\/1361-6463\/ad75a1","article-title":"Zr Doped C 24 Fullerene\nas Efficient Hydrogen Storage Material: Insights\nfrom DFT Simulations","volume":"57","author":"Kundu","year":"2024","journal-title":"J. Phys. Appl. Phys."},{"issue":"1","key":"2026101208073334100_cit43","doi-asserted-by":"publisher","first-page":"73","DOI":"10.1002\/wcms.81","article-title":"The ORCA Program\nSystem","volume":"2","author":"Neese","year":"2012","journal-title":"WIREs Comput. Mol. 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Res."},{"key":"2026101208073334100_cit55","unstructured":"Landrum, G.; Tosco, P.; Kelley, B.; Rodriguez, R.; Cosgrove, D.; Vianello, R.; Gedeck, P.; Jones, G.; Kawashima, E.; Nealschneider, D.; Dalke, A.; Swain, M.; Cole, B.; Turk, S.; Savelev, A.; Maeder, N.; Walker, R.; Vaucher, A.; Wo\u0301jcikowski, M.; Faara, H.; Take, I.; Scalfani, V. 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