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- Title
Two-Variable Predictive Model of the Antiradical Activity of Hydroxybenzoic Acids in Media with Physiological pH.
- Authors
Belaya, N. I.; Belyi, A. V.; Shcherbakov, I. N.; Budnikova, E. A.
- Abstract
A regression–classification algorithm to screen natural hydroxybenzoic acids for antiradical activity in media with physiological pH was proposed. The algorithm is based on a combination of descriptor–activity two-variable linear regressions and a specialized kinetic scheme of reactions. The developed model solves the problem of simultaneous quantitative estimation of the activity of phenolcarboxylic acids and their division into groups of substances with high, medium, and low reactivities. The high predictive ability of the model was proven by studying the rate constants for the reactions of a reference group of substances (hydroxyacetophenones) with nitrogen- and oxygen-centered radicals at a calculated relative approximation error within 12%.
- Subjects
PREDICTION models; APPROXIMATION error; HYDROXYACETOPHENONES; PROBLEM solving; HYDROXYBENZOIC acid
- Publication
Kinetics & Catalysis, 2021, Vol 62, Issue 6, p712
- ISSN
0023-1584
- Publication type
Article
- DOI
10.1134/S002315842106001X