{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,26]],"date-time":"2026-10-26T22:53:15Z","timestamp":1793055195407,"version":"4.5.0"},"reference-count":17,"publisher":"American Chemical Society (ACS)","issue":"42","license":[{"start":{"date-parts":[[2026,7,6]],"date-time":"2026-07-06T00:00:00Z","timestamp":1783296000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2026,7,6]],"date-time":"2026-07-06T00:00:00Z","timestamp":1783296000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2026,7,6]],"date-time":"2026-07-06T00:00:00Z","timestamp":1783296000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/501100001691","name":"Japan Society for the Promotion of Science","doi-asserted-by":"publisher","award":["22H02106 (TH)"],"award-info":[{"award-number":["22H02106 (TH)"]}],"id":[{"id":"10.13039\/501100001691","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100005683","name":"Kyoto University","doi-asserted-by":"publisher","award":["NA"],"award-info":[{"award-number":["NA"]}],"id":[{"id":"10.13039\/501100005683","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2026,10,22]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>The octanol\/water partition coefficient, log P, is a standard descriptor of hydrophobicity; however, it compresses the hydrogen bonding, dispersion, and orientation forces onto a single axis and fails for per- and polyfluoroalkyl substances (PFAS), where the orientation forces dominate and a stable octanol\/water equilibrium rarely forms\u2500hence, PFAS have long been mischaracterized as \u201cextremely hydrophobic\u201d through log P values. Here, we propose the three-phase distribution method as a new experimental tool that extends log P by partitioning a neutral solute among water, cyclohexane, and perfluorononane\u2500three mutually immiscible phases, each selectively dominated by one of those interactions\u2500hence, each solute is mapped onto a ternary diagram by the percentage shares of three forces. The present paper is a theoretical proposal of this new experimental method, with first-principles COSMO-RS calculations as a consistency check. The results confirm that the method subsumes log P, extends the analysis to PFAS that lie outside the scope of conventional log P, and resolves compounds that are indistinguishable on the log P axis by decomposing their intermolecular-force contributions\u2500capabilities that establish the three-phase distribution method as a general-purpose analytical tool applicable across diverse fields of physical chemistry.<\/jats:p>","DOI":"10.1021\/acs.jpca.6c02776","type":"journal-article","created":{"date-parts":[[2026,7,6]],"date-time":"2026-07-06T15:30:53Z","timestamp":1783351853000},"page":"8493-8500","source":"Crossref","is-referenced-by-count":1,"title":["A Three-Phase Distribution\nMethod for Quantifying\nthe Intermolecular Interactions"],"prefix":"10.1021","volume":"130","author":[{"given":"Shun","family":"Konno","sequence":"first","affiliation":[{"name":"Kyoto University , , , ,","place":["Uji, Kyoto, Japan, 606-0011"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Taisuke","family":"Araki","sequence":"additional","affiliation":[{"name":"Kyoto University , , , ,","place":["Uji, Kyoto, Japan, 606-0011"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Tomoya","family":"Oonuki","sequence":"additional","affiliation":[{"name":"Kyoto University , , , ,","place":["Uji, Kyoto, Japan, 606-0011"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5574-9869","authenticated-orcid":true,"given":"Takeshi","family":"Hasegawa","sequence":"additional","affiliation":[{"name":"Kyoto University , , , ,","place":["Uji, Kyoto, Japan, 606-0011"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,7,6]]},"reference":[{"issue":"6","key":"2026102208065018000_cit1","doi-asserted-by":"publisher","first-page":"826","DOI":"10.1002\/wer.1483","article-title":"Per- and Polyfluoroalkyl Substances\nThermal Destruction at Water Resource Recovery Facilities: A State\nof the Science Review","volume":"93","author":"Winchell","year":"2021","journal-title":"Water Environ. Res."},{"key":"2026102208065018000_cit2","doi-asserted-by":"crossref","DOI":"10.1007\/978-1-4684-1770-8","volume-title":"Dipole Moments in\nOrganic Chemistry","author":"Minkin","year":"1970"},{"issue":"23","key":"2026102208065018000_cit3","doi-asserted-by":"publisher","first-page":"8533","DOI":"10.1021\/ja00179a044","article-title":"Additivity\nMethods in Molecular Polarizability","volume":"112","author":"Miller","year":"1990","journal-title":"J. Am.\nChem. Soc."},{"issue":"23","key":"2026102208065018000_cit4","doi-asserted-by":"publisher","first-page":"3451","DOI":"10.1021\/acs.accounts.3c00523","article-title":"Dispersion Interactions in Condensed Phases and Inside\nMolecular Containers","volume":"56","author":"Assaf","year":"2023","journal-title":"Acc. Chem. Res."},{"issue":"1","key":"2026102208065018000_cit5","doi-asserted-by":"publisher","first-page":"43","DOI":"10.1016\/S0378-3812(00)00357-5","article-title":"COSMO-RS: A Novel and Efficient Method for the A Priori\nPrediction of Thermophysical Data of Liquids","volume":"172","author":"Klamt","year":"2000","journal-title":"Fluid Phase Equilib."},{"issue":"4","key":"2026102208065018000_cit6","doi-asserted-by":"publisher","first-page":"355","DOI":"10.1023\/A:1011111506388","article-title":"COSMO-RS:\nA Novel View to Physiological\nSolvation and Partition Questions","volume":"15","author":"Klamt","year":"2001","journal-title":"J. Comput.-Aided\nMol. Des."},{"key":"2026102208065018000_cit7","doi-asserted-by":"publisher","first-page":"152","DOI":"10.1016\/j.fluid.2015.05.027","article-title":"COSMO-RS for\nAqueous Solvation and Interfaces","volume":"407","author":"Klamt","year":"2016","journal-title":"Fluid Phase\nEquilib."},{"issue":"44","key":"2026102208065018000_cit8","doi-asserted-by":"publisher","first-page":"6615","DOI":"10.1039\/b810189b","article-title":"Long-Range\nCorrected Hybrid Density Functionals with\nDamped Atom\u2013Atom Dispersion Corrections","volume":"10","author":"Chai","year":"2008","journal-title":"Phys. Chem. Chem. Phys."},{"key":"2026102208065018000_cit9","volume-title":"Gaussian 16, Revision C.01","author":"Frisch","year":"2019"},{"key":"2026102208065018000_cit10","unstructured":"TURBOMOLE V7.9 2024, a development of University\nof Karlsruhe and\nForschungszentrum Karlsruhe GmbH, 1989\u20132007; TURBOMOLE GmbH, since 2007. https:\/\/www.turbomole.org."},{"key":"2026102208065018000_cit11","volume-title":"BIOVIA Workbook, Release 2020; BIOVIA Pipeline\nPilot, Release 2020","author":"BIOVIA, Dassault Syste\u0300mes.","year":"2025"},{"key":"2026102208065018000_cit12","volume-title":"BIOVIA COSMOtherm 2025, version 25.0.0","year":"2024"},{"key":"2026102208065018000_cit13","doi-asserted-by":"publisher","DOI":"10.1016\/j.seppur.2025.134942","article-title":"Prediction\nof Partition Coefficients in Aqueous Organic Systems Using COSMO-RS","volume":"379","author":"Santiago","year":"2025","journal-title":"Sep. Purif. 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Rec."},{"key":"2026102208065018000_cit17","unstructured":"ChemicalBook.\n          \n          1,3-Difluorobenzene|372-18-9. https:\/\/www.chemicalbook.com\/ChemicalProductProperty_EN_CB9853566.htm (accessed Apr 11, 2026)."}],"container-title":["The Journal of Physical\nChemistry A"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jpca.6c02776","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/jpcafh\/article-pdf\/130\/42\/8493\/65793949\/acs.jpca.6c02776.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"syndication"},{"URL":"https:\/\/pubs.acs.org\/jpcafh\/article-pdf\/130\/42\/8493\/65793949\/acs.jpca.6c02776.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,10,22]],"date-time":"2026-10-22T12:11:21Z","timestamp":1792671081000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/jpcafh\/article\/130\/42\/8493\/5201435\/A-Three-Phase-Distribution-Method-for-Quantifying"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,7,6]]},"references-count":17,"journal-issue":{"issue":"42","published-online":{"date-parts":[[2026,7,6]]},"published-print":{"date-parts":[[2026,10,22]]}},"URL":"https:\/\/doi.org\/10.1021\/acs.jpca.6c02776","relation":{},"ISSN":["1089-5639","1520-5215"],"issn-type":[{"value":"1089-5639","type":"print"},{"value":"1520-5215","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,7,6]]}}}