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:313
Name:2,4-dimethyl-3-pentanone
Description:
Labels:
CAS:565-80-0
InChi Code:InChI=1S/C7H14O/c1-5(2)7(8)6(3)4/h5-6H,1-4H3

Properties

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

ValueSource or prediction
11.27

experimental value
10.79

Eq.(i): Full model, descriptors from DRAGON (Training set)
10.769

Tab1.D1: Model with descripors from DRAGON, split by K-ANN (Validation set)
10.808

Tab1.D2: Model with descripors from DRAGON, split by Random selection by response (Validation set)
10.786

Tab1.D3: Model with descripors from DRAGON, split by K-means clustering (Training set)
10.85

Eq.(ii): Full model, descriptors from QSPR-THESAURUS (Training set)
10.811

Tab1.O1: Model with descriptors from QSPR-THESAURUS, split by K-ANN (Validation set)
10.845

Tab1.O2: Model with descriptors from QSPR-THESAURUS, split by Random selection by response (Validation set)
10.85

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

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