The use of the density threshold value as a shape descriptor on the toxicity of benzene derivatives

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dc.authorid0000-0002-4785-5503
dc.authorid0000-0002-4785-5503en_US
dc.contributor.authorEnsari Özay, Mügeen_US
dc.contributor.authorİnel, Yükselen_US
dc.date.accessioned2023-03-06T10:54:24Z
dc.date.available2023-03-06T10:54:24Z
dc.date.issued2016-09-01
dc.departmentIşık Üniversitesi, Sağlık Hizmetleri Meslek Yüksekokulu, İş Sağlığı ve Güvenliği Programıen_US
dc.departmentIşık University, Vocational School of Health Services, Occupational Health and Safety Programen_US
dc.description.abstractThe Quantitative Structure Activity Relationship (QSAR) method, based on the three-dimensional (3D) shapes of formal molecular bodies and computed molecular descriptors, was used to calculate the octanol-water partition coefficient (logKow) of benzene derivatives to indicate their toxicity. The aim of this study is to use electron density threshold values as descriptors in predicting toxicology of benzene derivatives. Through Density Domain Analysis (DDA), a shape fragment database of benzene derivatives was constructed. Electron density threshold values were generated from molecular isodensity counter surfaces (MIDCO) of benzene molecules that were calculated at the ab initio HF/6-31G* level. Multiple linear regression analyses were performed, and two successful QSAR models were obtained. The analysis of variance (ANOVA) ratio for regression (F) and the significance of F (Fs) values was also used to evaluate the predictive power of the established QSAR models. The results indicate that the electron density threshold value, “a”, gives a specific description of the 3D shape of electron density clouds. These models were further analyzed by three 3D shape features as one local and two global descriptors based on the electron density threshold “a” value. The global and local properties of benzene derivatives were found to exhibit similar toxicity behaviors.en_US
dc.description.versionPublisher's Versionen_US
dc.identifier.citationEnsari Özay, M. & İnel, Y. (2016). The use of the density threshold value as a shape descriptor on the toxicity of benzene derivatives. Swift Journal of Pure and Applied Chemistry, 2(2), 4-12.en_US
dc.identifier.endpage12
dc.identifier.issn2986-9919en_US
dc.identifier.issue2
dc.identifier.startpage4
dc.identifier.urihttps://hdl.handle.net/11729/5421
dc.identifier.urihttp://www.swiftjournals.org/sjpac/content/2016/september/september.php
dc.identifier.volume2
dc.institutionauthorEnsari Özay, Mügeen_US
dc.language.isoenen_US
dc.peerreviewedYesen_US
dc.publicationstatusPublisheden_US
dc.publisherSwift Journalsen_US
dc.relation.ispartofSwift Journal of Pure and Applied Chemistryen_US
dc.relation.publicationcategoryMakale - Ulusal Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectQSARen_US
dc.subjectOctanol-water partition coefficienten_US
dc.subjectElectron density threshold valueen_US
dc.subjectTopological descriptorsen_US
dc.subjectBenzene derivativesen_US
dc.titleThe use of the density threshold value as a shape descriptor on the toxicity of benzene derivativesen_US
dc.typeArticleen_US

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