Determination of the chain termination rate constants of the radical chain oxidation of organic compounds on antioxidant molecules by the QSPR method
| Autor: | Akhat G. Mustafin, A. Ya. Gerchikov, R. N. Nasretdinova, D. S. Mitsukova, Yu. Z. Martynova, V. R. Khairullina, G. G. Garifullina |
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| Rok vydání: | 2020 |
| Předmět: |
Quantitative structure–activity relationship
Antioxidant 010405 organic chemistry medicine.medical_treatment General Chemistry 010402 general chemistry Chain termination 01 natural sciences 0104 chemical sciences chemistry.chemical_compound Reaction rate constant chemistry Computational chemistry medicine Molecule Phenols Benzofuran Quantitative analysis (chemistry) |
| Zdroj: | Russian Chemical Bulletin. 69:1679-1691 |
| ISSN: | 1573-9171 1066-5285 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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