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Lien, E. J.; Ren, S.; Bui, H.-H.; Wang, R. Quantitative structure-activity relationship analysis of phenolic antioxidants. Free Radic. Biol. Med. 1999, 26, 285–294.

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Lien, E. J.; Ren, S.; Bui, H.-H.; Wang, R. Quantitative structure-activity relationship analysis of phenolic antioxidants. Free Radic. Biol. Med. 1999, 26, 285–294.

QDB archive DOI: 10.15152/QDB.165   DOWNLOAD

QsarDB content

Property E7: Redox potential [V] i

Compounds: 44 | Models: 2 | Predictions: 4

Eq4: Model for phenoxyl radicals with 3 descriptors

Regression model (regression)

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Name Type n

R2

σ

Training set training 31 0.863 0.087
Validation set external validation 13 0.788 0.075
Eq6: Model for phenoxyl radicals with 4 descriptors

Regression model (regression)

Open in:QDB Explorer QDB Predictor

Name Type n

R2

σ

Training set training 31 0.924 0.065
Validation set external validation 13 0.877 0.056

Property Log(ksx10^3): Logarithm of second-order rate constant [Log(M-1 S-1)] i

Compounds: 22 | Models: 1 | Predictions: 1

Eq12: Model for vitamin E derivatives i

Regression model (regression)

Open in:QDB Explorer QDB Predictor

Name Type n

R2

σ

Training set training 22 0.888 0.154

Property TEAC: Trolox equivalent antioxidant capacity i

Compounds: 42 | Models: 1 | Predictions: 1

Eq15: Model for flavonoids and related phenolic compounds i

Regression model (regression)

Open in:QDB Explorer QDB Predictor

Name Type n

R2

σ

Training set training 39 0.845 0.559

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Title: Lien, E. J.; Ren, S.; Bui, H.-H.; Wang, R. Quantitative structure-activity relationship analysis of phenolic antioxidants. Free Radic. Biol. Med. 1999, 26, 285–294.
Abstract: In this report, the quantitative structure-activity relationship (QSAR) analyses of substituted phenols, vitamin E derivatives and flavonoids are presented. Two models have been derived using calculated parameters such as the heat of formation (Hf), the energy of the lowest unoccupied molecular orbital of radicals (Elumo-r), the energy of the highest occupied molecular orbital of the parent compounds (Ehomo) and the number of hydroxyl groups (OH). These models can be used to estimate the redox potentials or antioxidant activities of new substituted phenolic compounds or vitamin E derivatives. The Trolox equivalent antioxidant capacities (TEACs) of 42 different flavonoids are found to be mainly governed by the number and location of hydroxyl groups on the flavonoid ring system.
URI: http://hdl.handle.net/10967/165
http://dx.doi.org/10.15152/QDB.165
Date: 2015-06-30


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