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:321
Name:3-hexanone
Description:
Labels:
CAS:589-38-8
InChi Code:InChI=1S/C6H12O/c1-3-5-6(7)4-2/h3-5H2,1-2H3

Properties

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

ValueSource or prediction
11.16

experimental value
10.89

Eq.(i): Full model, descriptors from DRAGON (Training set)
10.874

Tab1.D1: Model with descripors from DRAGON, split by K-ANN (Training set)
10.907

Tab1.D2: Model with descripors from DRAGON, split by Random selection by response (Validation set)
10.889

Tab1.D3: Model with descripors from DRAGON, split by K-means clustering (Training set)
11.01

Eq.(ii): Full model, descriptors from QSPR-THESAURUS (Training set)
10.966

Tab1.O1: Model with descriptors from QSPR-THESAURUS, split by K-ANN (Training set)
11.003

Tab1.O2: Model with descriptors from QSPR-THESAURUS, split by Random selection by response (Validation set)
11.017

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

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