{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,6]],"date-time":"2026-10-06T15:58:16Z","timestamp":1791302296898,"version":"4.1.0"},"reference-count":69,"publisher":"American Chemical Society (ACS)","issue":"39","license":[{"start":{"date-parts":[[2026,9,21]],"date-time":"2026-09-21T00:00:00Z","timestamp":1789948800000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by-nc-nd\/4.0\/"}],"funder":[{"DOI":"10.13039\/100012331","name":"Agentschap Innoveren en Ondernemen","doi-asserted-by":"publisher","award":["CYCLOPS HBC.2021.0584"],"award-info":[{"award-number":["CYCLOPS HBC.2021.0584"]}],"id":[{"id":"10.13039\/100012331","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2026,10,6]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>The success of recycling plastics by means of depolymerization requires the selective purification of regenerated monomers from complex mixtures. This can be assisted by accurate prediction of the phase behavior of large, flexible, and multifunctional additive molecules, which remains a challenge for current thermodynamic models. In this study, the solubility of 11 representative additives and three PET monomers was measured in two common depolymerization solvents, water and ethylene glycol, covering a wide range from practically insoluble (&amp;lt;1 ppm) to 41.6 wt %. To benchmark predictive capabilities, a quantum-chemistry workflow was investigated, integrating RDKit conformer generation, Gaussian DFT optimizations, and COSMO-RS thermodynamic modeling. Systematic conformer sampling proved critical for bulky, high-molecular-weight additives such as antioxidants. A comparison of three Pople-type basis sets revealed a trade-off between computational cost and accuracy. The 6\u2013311++G(d,p) basis set provided the best balance (RMSE = 1.31 log units), while 3\u201321+G(d) reduced computational cost at lower accuracy, and 6\u2013311++G(3df,3pd) yielded only minor improvements for select cases at significantly higher cost. Prediction accuracy was highest for more soluble compounds but decreased with increasing molecular weight, conformational flexibility, and Gibbs free energy of fusion. To improve solid\u2013liquid equilibrium predictions, melting points and fusion enthalpies were measured using DSC and compared with QSPR estimates. This combined computational-experimental approach supports the development of energy-efficient purification strategies in chemical recycling of condensation polymers such as PET.<\/jats:p>","DOI":"10.1021\/acsomega.6c04278","type":"journal-article","created":{"date-parts":[[2026,9,22]],"date-time":"2026-09-22T01:02:02Z","timestamp":1790038922000},"page":"59039-59053","source":"Crossref","is-referenced-by-count":0,"title":["Enhancing Solubility\nPredictions of Plastic Additives\nin Depolymerization Solvents Using Quantum Chemical Conformer Analysis\nand COSMO-RS"],"prefix":"10.1021","volume":"11","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-2333-5300","authenticated-orcid":true,"given":"Amin","family":"Shariatmadar Tehrani","sequence":"first","affiliation":[{"name":"Ghent University , , Sint-Martens-Latemlaan 2B , ,","place":["Kortrijk, Belgium, 8500"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8920-3362","authenticated-orcid":true,"given":"Ruben","family":"Goeminne","sequence":"additional","affiliation":[{"name":"Ghent University , , Technologiepark 46 , ,","place":["Zwijnaarde, Belgium, 9052"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6735-0078","authenticated-orcid":true,"given":"Pieter","family":"Cnudde","sequence":"additional","affiliation":[{"name":"Ghent University , , Technologiepark 46 , ,","place":["Zwijnaarde, Belgium, 9052"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2206-178X","authenticated-orcid":true,"given":"Veronique","family":"Van Speybroeck","sequence":"additional","affiliation":[{"name":"Ghent University , , Technologiepark 46 , ,","place":["Zwijnaarde, Belgium, 9052"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9873-6379","authenticated-orcid":true,"given":"Kathy","family":"Elst","sequence":"additional","affiliation":[{"name":"Flemish Institute for Technological Research (VITO) , , Boeretang 200 , ,","place":["Mol, Belgium, 2400"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Karolien","family":"Vanbroekhoven","sequence":"additional","affiliation":[{"name":"Flemish Institute for Technological Research (VITO) , , Boeretang 200 , ,","place":["Mol, Belgium, 2400"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1561-3259","authenticated-orcid":true,"given":"Elias","family":"Feghali","sequence":"additional","affiliation":[{"name":"Flemish Institute for Technological Research (VITO) , , Boeretang 200 , ,","place":["Mol, Belgium, 2400"]},{"name":"Notre Dame University-Louaize , , ,","place":["Zouk Mosbeh, Lebanon, 1211"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4191-4960","authenticated-orcid":true,"given":"Kevin M.","family":"Van Geem","sequence":"additional","affiliation":[{"name":"Ghent University , , Technologiepark 125 , ,","place":["Zwijnaarde, Belgium, 9052"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5246-3918","authenticated-orcid":true,"given":"Steven","family":"De Meester","sequence":"additional","affiliation":[{"name":"Ghent University , , Sint-Martens-Latemlaan 2B , ,","place":["Kortrijk, Belgium, 8500"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,9,21]]},"reference":[{"issue":"49","key":"2026100610481357000_cit1","doi-asserted-by":"publisher","first-page":"31564","DOI":"10.1039\/D2RA06499E","article-title":"Research and progress of chemical depolymerization of waste PET and\nhigh-value application of its depolymerization products","volume":"12","author":"Cao","year":"2022","journal-title":"RSC Adv."},{"issue":"11","key":"2026100610481357000_cit2","doi-asserted-by":"publisher","first-page":"3765","DOI":"10.1039\/D1GC00887K","article-title":"Chemolytic\ndepolymerisation of PET:\na review","volume":"23","author":"Barnard","year":"2021","journal-title":"Green Chem."},{"key":"2026100610481357000_cit3","doi-asserted-by":"publisher","first-page":"142172","DOI":"10.1016\/j.chemosphere.2024.142172","article-title":"Plastic additives\nin the ocean: Use of a comprehensive dataset for meta-analysis and\nmethod development","volume":"358","author":"Megill","year":"2024","journal-title":"Chemosphere"},{"key":"2026100610481357000_cit4","doi-asserted-by":"publisher","first-page":"113267","DOI":"10.1016\/j.jenvman.2021.113267","article-title":"Progress\nin the catalytic glycolysis of polyethylene\nterephthalate","volume":"296","author":"Xin","year":"2021","journal-title":"J. Environ. Manage."},{"key":"2026100610481357000_cit5","doi-asserted-by":"publisher","first-page":"1012","DOI":"10.1016\/j.jenvman.2018.10.116","article-title":"Depolymerization of waste poly(methyl methacrylate)\nscraps and purification of depolymerized products","volume":"231","author":"Godiya","year":"2019","journal-title":"J. Environ. Manage."},{"issue":"8","key":"2026100610481357000_cit6","doi-asserted-by":"publisher","first-page":"3355","DOI":"10.1021\/acs.iecr.3c04000","article-title":"Assessment of PET Depolymerization\nProcesses for Circular\nEconomy. 1. Thermodynamics, Chemistry, Purification, and Process Design","volume":"63","author":"McNeeley","year":"2024","journal-title":"Ind. Eng. Chem. Res."},{"issue":"16","key":"2026100610481357000_cit7","doi-asserted-by":"publisher","first-page":"3897","DOI":"10.1081\/SS-200041152","article-title":"Thermodynamic\nAnalysis of Separation Systems","volume":"39","author":"Demirel","year":"2004","journal-title":"Sep. Sci. 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COSMO for real solvents","volume":"87","author":"Pye","year":"2009","journal-title":"Can. J. Chem."},{"issue":"7","key":"2026100610481357000_cit15","doi-asserted-by":"publisher","first-page":"2097","DOI":"10.1039\/C9GC04208C","article-title":"An overview\nof the biphasic dehydration\nof sugars to 5-hydroxymethylfurfural and furfural: a rational selection\nof solvents using COSMO-RS and selection guides","volume":"22","author":"Esteban","year":"2020","journal-title":"Green Chem."},{"issue":"5","key":"2026100610481357000_cit16","doi-asserted-by":"publisher","first-page":"699","DOI":"10.1002\/wcms.56","article-title":"The COSMO\nand COSMO-RS solvation models","volume":"1","author":"Klamt","year":"2011","journal-title":"WIREs Comput.\nMol. 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B"},{"key":"2026100610481357000_cit47","doi-asserted-by":"publisher","first-page":"113869","DOI":"10.1016\/j.fluid.2023.113869","article-title":"QSPR models\nfor enthalpy and entropy of organic compounds\nbased on a set of norm indices","volume":"573","author":"Yan","year":"2023","journal-title":"Fluid Phase\nEquilib."},{"key":"2026100610481357000_cit48","doi-asserted-by":"publisher","first-page":"211","DOI":"10.1002\/9781118700686.ch9","article-title":"New Developments in Prediction\nof Solid-State Solubility and Cocrystallization Using COSMO-RS Theory","volume-title":"Computational Pharmaceutical Solid State Chemistry","author":"Loschen","year":"2016"},{"issue":"7","key":"2026100610481357000_cit49","doi-asserted-by":"publisher","first-page":"2660","DOI":"10.1021\/acs.molpharmaceut.0c00355","article-title":"Machine Estimation of Drug Melting\nProperties and Influence on Solubility Prediction","volume":"17","author":"Wyttenbach","year":"2020","journal-title":"Mol. Pharm."},{"issue":"1","key":"2026100610481357000_cit50","doi-asserted-by":"publisher","first-page":"220","DOI":"10.1021\/ci700307p","article-title":"Why Are Some\nProperties More Difficult To Predict than Others? A Study of QSPR\nModels of Solubility, Melting Point, and Log P","volume":"48","author":"Hughes","year":"2008","journal-title":"J. Chem. Inf. 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