Kinetic and Thermodynamic Models for the Formation of Furan in Thermally Processed Foods: A Theoretical and Computational Study

Kinetic and Thermodynamic Models for the Formation of Furan in Thermally Processed Foods: A Theoretical and Computational Study | Research Square window.SnipcartSettings = { analytics: { enabled: false } }; (function() { var accessVector = localStorage.getItem('access_vector') || ''; window.dataLayer = window.dataLayer || []; if (accessVector) { window.dataLayer.push({ user: { profile: { profileInfo: { snid: accessVector } } } }); } })(); (function(w,d,s,l,i){w[l]=w[l]||[];w[l].push({'gtm.start':new Date().getTime(),event:'gtm.js'});var f=d.getElementsByTagName(s)[0],j=d.createElement(s),dl=l!='dataLayer'?'&l='+l:'';j.async=true;j.src='https://www.googletagmanager.com/gtm.js?id='+i+dl;f.parentNode.insertBefore(j,f);})(window,document,'script','dataLayer','GTM-K279D39R'); Browse Preprints In Review Journals COVID-19 Preprints AJE Video Bytes Research Tools Research Promotion AJE Professional Editing AJE Rubriq About Preprint Platform In Review Editorial Policies Our Team Advisory Board Help Center Sign In Submit a Preprint Cite Share Download PDF Research Article Kinetic and Thermodynamic Models for the Formation of Furan in Thermally Processed Foods: A Theoretical and Computational Study Peter N. Nelson, Willem H. Mulder This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-5936500/v1 This work is licensed under a CC BY 4.0 License Status: Posted Version 1 posted You are reading this latest preprint version Abstract The formation of furan, a known carcinogen, in thermally processed foods represent a significant human health risk. Therefore, a clear mechanistic understanding of the transformation process of some common food components to yield furan/ furan-derivatives, is critical for the development of mitigation efforts or the prevention of furan formation in thermally processed foods. Therefore, in this study, density functional theoretical methods are applied in probing the possibility of furan formation from acetaldehyde, glycolaldehyde and aldotetrose on a step-by-step basis. The thermodynamic parameters associated with the transformation steps in the formation of furan from aldotetrose reveal an overall exergonic process, limited by its second step where ΔG ‡ 25 = 327.61 kJ mol − 1 . Furan is also generated from the reaction of acetaldehyde with glycolaldehyde via a complex multi-step process, limited by its first step where ΔG ‡ 25 = 283 kJ mol − 1 . Based on these findings, kinetic models governing the formation of furan/ furan derivatives are proposed. Maillard-Reaction Carcinogen Furan Processed-Food DFT Full Text Additional Declarations No competing interests reported. Cite Share Download PDF Status: Posted Version 1 posted You are reading this latest preprint version Research Square lets you share your work early, gain feedback from the community, and start making changes to your manuscript prior to peer review in a journal. As a division of Research Square Company, we’re committed to making research communication faster, fairer, and more useful. We do this by developing innovative software and high quality services for the global research community. Our growing team is made up of researchers and industry professionals working together to solve the most critical problems facing scientific publishing. Also discoverable on Platform About Our Team In Review Editorial Policies Advisory Board Help Center Resources Author Services Accessibility API Access RSS feed Manage Cookie Preferences © Research Square 2026 | ISSN 2693-5015 (online) Privacy Policy Terms of Service Do Not Sell My Personal Information {"props":{"pageProps":{"initialData":{"identity":"rs-5936500","acceptedTermsAndConditions":true,"allowDirectSubmit":true,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":411730312,"identity":"6675ab86-b680-4813-89df-4a952296d9e4","order_by":0,"name":"Peter N. 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Therefore, a clear mechanistic understanding of the transformation process of some common food components to yield furan/ furan-derivatives, is critical for the development of mitigation efforts or the prevention of furan formation in thermally processed foods. Therefore, in this study, density functional theoretical methods are applied in probing the possibility of furan formation from acetaldehyde, glycolaldehyde and aldotetrose on a step-by-step basis. The thermodynamic parameters associated with the transformation steps in the formation of furan from aldotetrose reveal an overall exergonic process, limited by its second step where ΔG\u003csup\u003e\u0026Dagger;\u003c/sup\u003e\u003csub\u003e25\u003c/sub\u003e = 327.61 kJ mol\u003csup\u003e\u0026minus;\u0026thinsp;1\u003c/sup\u003e. Furan is also generated from the reaction of acetaldehyde with glycolaldehyde via a complex multi-step process, limited by its first step where ΔG\u003csup\u003e\u0026Dagger;\u003c/sup\u003e\u003csub\u003e25\u003c/sub\u003e = 283 kJ mol\u003csup\u003e\u0026minus;\u0026thinsp;1\u003c/sup\u003e. Based on these findings, kinetic models governing the formation of furan/ furan derivatives are proposed.\u003c/p\u003e","manuscriptTitle":"Kinetic and Thermodynamic Models for the Formation of Furan in Thermally Processed Foods: A Theoretical and Computational Study","msid":"","msnumber":"","nonDraftVersions":[{"code":1,"date":"2025-02-06 06:00:55","doi":"10.21203/rs.3.rs-5936500/v1","editorialEvents":[{"type":"communityComments","content":0}],"status":"published","journal":{"display":true,"email":"[email protected]","identity":"researchsquare","isNatureJournal":false,"hasQc":true,"allowDirectSubmit":true,"externalIdentity":"","sideBox":"","snPcode":"","submissionUrl":"/submission","title":"Research Square","twitterHandle":"researchsquare","acdcEnabled":true,"dfaEnabled":false,"editorialSystem":"","reportingPortfolio":"","inReviewEnabled":false,"inReviewRevisionsEnabled":true}}],"origin":"","ownerIdentity":"c769b75b-70f2-42c7-8173-b09ca10321cf","owner":[],"postedDate":"February 6th, 2025","published":true,"recentEditorialEvents":[],"rejectedJournal":[],"revision":"","amendment":"","status":"posted","subjectAreas":[],"tags":[],"updatedAt":"2025-03-06T02:23:07+00:00","versionOfRecord":[],"versionCreatedAt":"2025-02-06 06:00:55","video":"","vorDoi":"","vorDoiUrl":"","workflowStages":[]},"version":"v1","identity":"rs-5936500","journalConfig":"researchsquare"},"__N_SSP":true},"page":"/article/[identity]/[[...version]]","query":{"redirect":"/article/rs-5936500","identity":"rs-5936500","version":["v1"]},"buildId":"8U1c8b4HqxoKbykW_rLl7","isFallback":false,"isExperimentalCompile":false,"dynamicIds":[84888],"gssp":true,"scriptLoader":[]}