Computational and experimental study of terpolymers: spectroscopic, thermal, thermochemical, molecular property, and in silico toxicity analysis

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dc.contributor.authorCankaya, Nevin
dc.contributor.authorKebiroglu, Mehmet Hanifi
dc.contributor.authorSoykan, Cengiz
dc.date.accessioned2026-06-19T06:39:33Z
dc.date.available2026-06-19T06:39:33Z
dc.date.issued2025
dc.departmentMalatya Turgut Özal Üniversitesi
dc.description.abstractIn this study, a comprehensive analysis of the CMA2OEM-co-DVB-co-AMPS (2-(bis(cyanomethyl)amino)-2-oxoethyl methacrylate-co-divinylbenzene-co-2-acrylamido-2-methyl-1-propanesulfonic acid) and CMA2OEM-co-DVB-co-VIM (2-(bis(cyanomethyl)amino)-2-oxoethyl methacrylate-co-divinylbenzene-co-vinylimidazole) terpolymers was conducted. The structural and chemical properties of the terpolymers were examined using Fourier transform infrared (FT-IR) spectroscopy, frontier molecular orbital analysis, molecular electrostatic potential (MEP) maps, 1H, and 13C NMR spectroscopy, thermochemistry surface maps (TCSM), toxicity assessments, physical properties, electron localization function (ELF), and total electrostatic potential (ESP) analyses. In silico toxicity analyses, a quantitative structure-activity relationship (QSAR) model was used for Toxicity Estimation Software Tool (TEST) and ProTox 3.0, a web-based virtual toxicity laboratory, was used for oral toxicity prediction. Toxicity estimates using TEST showed that both terpolymers exhibited low toxicity profiles. Oral toxicity prediction emphasizes that CMA2OEM-co-DVB-co-VIM may pose a greater risk compared to CMA2OEM-co-DVB-co-AMPS. In addition, experimental thermal characterization of these terpolymers was also performed. These comprehensive analyses have provided significant insights into the potential applications and functional properties of the terpolymers.
dc.identifier.doi10.1080/01480545.2025.2468924
dc.identifier.endpage783
dc.identifier.issn0148-0545
dc.identifier.issn1525-6014
dc.identifier.issue4
dc.identifier.orcid0000-0002-5802-5097
dc.identifier.orcid0000-0002-6079-4987
dc.identifier.orcid0000-0002-6764-3364
dc.identifier.pmid40019850
dc.identifier.scopus2-s2.0-86000191473
dc.identifier.scopusqualityQ1
dc.identifier.startpage767
dc.identifier.urihttps://doi.org/10.1080/01480545.2025.2468924
dc.identifier.urihttps://hdl.handle.net/20.500.12899/5663
dc.identifier.volume48
dc.identifier.wosWOS:001434157700001
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.indekslendigikaynakPubMed
dc.language.isoen
dc.publisherTaylor & Francis Ltd
dc.relation.ispartofDrug and Chemical Toxicology
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20260612
dc.subjectDensity Functional Theory (Dft)
dc.subjectMolecular Electrostatic Potential Maps (Mep)
dc.subjectThermochemistry Surface Maps (Tcsm)
dc.subjectElectron Localization Function (Elf)
dc.subjectTotal Electrostatic Potential (Esp)
dc.subjectIn Silico Toxicology
dc.titleComputational and experimental study of terpolymers: spectroscopic, thermal, thermochemical, molecular property, and in silico toxicity analysis
dc.typeArticle

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