Determination of the chain termination rate constants of the radical chain oxidation of organic compounds on antioxidant molecules by the QSPR method

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
Hauptverfasser: Martynova, Yu. Z., Khairullina, V. R., Nasretdinova, R. N., Garifullina, G. G., Mitsukova, D. S., Gerchikov, A. Ya, Mustafin, A. G.
Format: Artikel
Sprache:eng
Schlagworte:
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
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Beschreibung
Zusammenfassung: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.
ISSN:1066-5285
1573-9171
DOI:10.1007/s11172-020-2948-7