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:223
Name:2,4-pentanedione
Description:Name changed according to CAS and SMILES, was: 2,4-pentenedione
Labels:
CAS:123-54-6
InChi Code:InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3

Properties

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

ValueSource or prediction
11.94

experimental value

11.21

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

11.21

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

11.231

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

11.236

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

11.26

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

11.209

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

11.25

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

11.278

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

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