Solubility of ʟ-arginine in twelve mono-solvents: Solvent effects, molecular simulations and model correlations

Solubility of ʟ-arginine in twelve mono-solvents: Solvent effects, molecular simulations and model correlations | 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 Solubility of ʟ-arginine in twelve mono-solvents: Solvent effects, molecular simulations and model correlations Yusheng Xiao, Shen Hu, Long Zhao, Xin Xing, Junjie Li, Min Ding, and 2 more This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-5035645/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 solubility data of ʟ-arginine were measured by the static gravimetric method in twelve mono-solvents (water, methanol, ethyl acetate, ethanol, n -hexane, 2-butanone, isopropanol, 2-butanol, dichloromethane (DCM), dimethylformamide (DMF), 1,4-dioxane and acetonitrile) at T = 283.15-323.15 K and P = 101.2kPa. In the solvents used, solubility increases with increasing temperature. The solubility order of ʟ-arginine at 298.15 K in 12 mono-solvents was ranked as: water > methanol > ethyl acetate > ethanol > n -hexane > 2-butanone > isopropanol > 2-butanol > DCM > DMF > 1,4-dioxane > acetonitrile. According to the results, among the factors affecting the dissolution behavior, Dimroth and Reichardt’s polarity parameters ( E T (30)) plays a dominant role, and is also affected by hydrogen bond and cohesive energy density. Molecular modeling including Hirshfeld surface (HS) analysis and molecular electrostatic potential surface (MEPS) were employed to understand internal interactions within ʟ-arginine crystals. The results of interaction region indicator (IRI) and interaction energy show that the solubility of ʟ-arginine in the selected alcohol solvents decreases with the growth of the solvent carbon chain The modified Apelblat model, Yaws model and the Margules model can be well used to correlate the solubility data. Moreover, The Akaike information criterion method was used to evaluate the fitting accuracy of the three models. The evaluation results show that the Yaws model is more suitable for this work. This study enriches the solubility data of ʟ-arginine and provides basic data for the production application of ʟ-arginine. ʟ-Arginine Solubility Thermodynamic models Solubility behavior Full Text Additional Declarations No competing interests reported. Supplementary Files SupplementaryMaterial.doc 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-5035645","acceptedTermsAndConditions":true,"allowDirectSubmit":true,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":368201178,"identity":"9dea33ec-032f-46fa-8a50-8722fe2639a1","order_by":0,"name":"Yusheng Xiao","email":"","orcid":"","institution":"","correspondingAuthor":false,"prefix":"","firstName":"Yusheng","middleName":"","lastName":"Xiao","suffix":""},{"id":368201179,"identity":"969cea92-78ce-455e-b92b-5a2e35ae07bf","order_by":1,"name":"Shen 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correlations","fulltext":[],"fulltextSource":"","fullText":"","funders":[],"hasAdminPriorityOnWorkflow":false,"hasManuscriptDocX":false,"hasOptedInToPreprint":true,"hasPassedJournalQc":"","hasAnyPriority":false,"hideJournal":true,"highlight":"","institution":"","isAcceptedByJournal":false,"isAuthorSuppliedPdf":true,"isDeskRejected":"","isHiddenFromSearch":false,"isInQc":false,"isInWorkflow":false,"isPdf":true,"isPdfUpToDate":true,"isWithdrawnOrRetracted":false,"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},"keywords":"ʟ-Arginine, Solubility, Thermodynamic models, Solubility behavior","lastPublishedDoi":"10.21203/rs.3.rs-5035645/v1","lastPublishedDoiUrl":"https://doi.org/10.21203/rs.3.rs-5035645/v1","license":{"name":"CC BY 4.0","url":"https://creativecommons.org/licenses/by/4.0/"},"manuscriptAbstract":"\u003cp\u003eThe solubility data of ʟ-arginine were measured by the static gravimetric method in twelve mono-solvents (water, methanol, ethyl acetate, ethanol, \u003cem\u003en\u003c/em\u003e-hexane, 2-butanone, isopropanol, 2-butanol, dichloromethane (DCM), dimethylformamide (DMF), 1,4-dioxane and acetonitrile) at \u003cem\u003eT\u003c/em\u003e\u0026thinsp;=\u0026thinsp;283.15-323.15 K and \u003cem\u003eP\u003c/em\u003e\u0026thinsp;=\u0026thinsp;101.2kPa. In the solvents used, solubility increases with increasing temperature. The solubility order of ʟ-arginine at 298.15 K in 12 mono-solvents was ranked as: water\u0026thinsp;\u0026gt;\u0026thinsp;methanol\u0026thinsp;\u0026gt;\u0026thinsp;ethyl acetate\u0026thinsp;\u0026gt;\u0026thinsp;ethanol\u0026thinsp;\u0026gt;\u0026thinsp;\u003cem\u003en\u003c/em\u003e-hexane\u0026thinsp;\u0026gt;\u0026thinsp;2-butanone\u0026thinsp;\u0026gt;\u0026thinsp;isopropanol\u0026thinsp;\u0026gt;\u0026thinsp;2-butanol\u0026thinsp;\u0026gt;\u0026thinsp;DCM\u0026thinsp;\u0026gt;\u0026thinsp;DMF\u0026thinsp;\u0026gt;\u0026thinsp;1,4-dioxane\u0026thinsp;\u0026gt;\u0026thinsp;acetonitrile. According to the results, among the factors affecting the dissolution behavior, Dimroth and Reichardt\u0026rsquo;s polarity parameters (\u003cem\u003eE\u003c/em\u003e\u003csub\u003eT\u003c/sub\u003e(30)) plays a dominant role, and is also affected by hydrogen bond and cohesive energy density. Molecular modeling including Hirshfeld surface (HS) analysis and molecular electrostatic potential surface (MEPS) were employed to understand internal interactions within ʟ-arginine crystals. The results of interaction region indicator (IRI) and interaction energy show that the solubility of ʟ-arginine in the selected alcohol solvents decreases with the growth of the solvent carbon chain The modified Apelblat model, Yaws model and the Margules model can be well used to correlate the solubility data. Moreover, The Akaike information criterion method was used to evaluate the fitting accuracy of the three models. The evaluation results show that the Yaws model is more suitable for this work. This study enriches the solubility data of ʟ-arginine and provides basic data for the production application of ʟ-arginine.\u003c/p\u003e","manuscriptTitle":"Solubility of ʟ-arginine in twelve mono-solvents: Solvent effects, molecular simulations and model correlations","msid":"","msnumber":"","nonDraftVersions":[{"code":1,"date":"2024-11-05 10:23:07","doi":"10.21203/rs.3.rs-5035645/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":"c2263cd7-6f3c-405e-b2d4-cd6a97ac2266","owner":[],"postedDate":"November 5th, 2024","published":true,"recentEditorialEvents":[],"rejectedJournal":[],"revision":"","amendment":"","status":"posted","subjectAreas":[],"tags":[],"updatedAt":"2025-05-14T06:23:36+00:00","versionOfRecord":[],"versionCreatedAt":"2024-11-05 10:23:07","video":"","vorDoi":"","vorDoiUrl":"","workflowStages":[]},"version":"v1","identity":"rs-5035645","journalConfig":"researchsquare"},"__N_SSP":true},"page":"/article/[identity]/[[...version]]","query":{"redirect":"/article/rs-5035645","identity":"rs-5035645","version":["v1"]},"buildId":"qtupq5eGEP_6zYnWcrvyt","isFallback":false,"isExperimentalCompile":false,"dynamicIds":[84888],"gssp":true,"scriptLoader":[]}