Determination of the chain termination rate constants of the radical chain oxidation of organic compounds on antioxidant molecules by the QSPR method
A quantitative analysis of the structure-antioxidant activity relationship was performed for 128 derivatives of phenols, amines, uracil, benzopyrane, and benzofuran using the GUSAR 2013 program. Nine statistically significant QSAR consensus models characterized by a high accuracy of prediction of th...
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| Veröffentlicht in: | Russian chemical bulletin 2020-09, Vol.69 (9), p.1679-1691 |
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| container_title | Russian chemical bulletin |
| container_volume | 69 |
| creator | Martynova, Yu. Z. Khairullina, V. R. Nasretdinova, R. N. Garifullina, G. G. Mitsukova, D. S. Gerchikov, A. Ya Mustafin, A. G. |
| description | A quantitative analysis of the structure-antioxidant activity relationship was performed for 128 derivatives of phenols, amines, uracil, benzopyrane, and benzofuran using the GUSAR 2013 program. Nine statistically significant QSAR consensus models characterized by a high accuracy of prediction of the chain termination rate constant of oxidation on the antioxidant molecules were constructed. The results of the structural analysis performed in the GUSAR 2013 program are in good agreement with the literature data. |
| doi_str_mv | 10.1007/s11172-020-2948-7 |
| format | Article |
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The results of the structural analysis performed in the GUSAR 2013 program are in good agreement with the literature data.</description><subject>Amines</subject><subject>Antioxidants</subject><subject>Chains</subject><subject>Chemistry</subject><subject>Chemistry and Materials Science</subject><subject>Chemistry/Food Science</subject><subject>Full Articles</subject><subject>Inorganic Chemistry</subject><subject>Model accuracy</subject><subject>Organic Chemistry</subject><subject>Organic compounds</subject><subject>Oxidation</subject><subject>Phenols</subject><subject>Rate constants</subject><subject>Structural analysis</subject><subject>Uracil</subject><issn>1066-5285</issn><issn>1573-9171</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2020</creationdate><recordtype>article</recordtype><recordid>eNp1kMlOwzAURSMEEqXwAewssQ54iGN7icooVWJeW47jtKkSu9iuRD-E_8VtyrBh9aznc-6TbpadIniOIGQXASHEcA4xzLEoeM72shGijOQCMbSf3rAsc4o5PcyOQlhACDHnfJR9XplofN9aFVtngWtAnBug56q14O-HVzGtnQ1R2Ri-Oa_qVqtux7uPtv6JcX6mbKuT0y_dytbJsSC57ZayEfSuM3rVmQCq9Tbs6eXxGfQmzl19nB00qgvmZDfH2dvN9evkLp8-3N5PLqe5JqiMOaUNapSqaFkxzrCGhWBVQYzQpCSMK8ERo6QSqipVIyjllaKFgokVhGDKyTg7G3KX3r2vTIhy4VbeppMSFxSmI6LEiUIDpb0LwZtGLn3bK7-WCMpN-3JoX6b25aZ9yZKDByck1s6M_03-X_oCnQ-JhQ</recordid><startdate>20200901</startdate><enddate>20200901</enddate><creator>Martynova, Yu. 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| subjects | Amines Antioxidants Chains Chemistry Chemistry and Materials Science Chemistry/Food Science Full Articles Inorganic Chemistry Model accuracy Organic Chemistry Organic compounds Oxidation Phenols Rate constants Structural analysis Uracil |
| title | Determination of the chain termination rate constants of the radical chain oxidation of organic compounds on antioxidant molecules by the QSPR method |
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