10967/183 - QDB Compounds

QsarDB Repository

Roy, P. P.; Kovarich, S.; Gramatica, P. QSAR model reproducibility and applicability: A case study of rate constants of hydroxyl radical reaction models applied to polybrominated diphenyl ethers and (benzo-)triazoles. Journal of Computational Chemistry 2011, 32, 2386–2396.

Compound

ID:324
Name:3-methyl-1-butanal
Description:
Labels:
CAS:590-86-3
InChi Code:InChI=1S/C5H10O/c1-5(2)3-4-6/h4-5H,3H2,1-2H3

Properties

pk(OH): Degradation by OH radicals as -logk(OH) [log(s/cm3)] i

ValueSource or prediction
10.54

experimental value
11.07

Eq.(i): Full model, descriptors from DRAGON (Training set)
11.06

Tab1.D1: Model with descripors from DRAGON, split by K-ANN (Validation set)
11.088

Tab1.D2: Model with descripors from DRAGON, split by Random selection by response (Training set)
11.084

Tab1.D3: Model with descripors from DRAGON, split by K-means clustering (Validation set)
11.1

Eq.(ii): Full model, descriptors from QSPR-THESAURUS (Training set)
11.061

Tab1.O1: Model with descriptors from QSPR-THESAURUS, split by K-ANN (Validation set)
11.099

Tab1.O2: Model with descriptors from QSPR-THESAURUS, split by Random selection by response (Training set)
11.118

Tab1.O3: Model with descriptors from QSPR-THESAURUS, split by K-means clustering (Validation set)

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