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:234
Name:1,4-naphthoquinone
Description:SMILES changed to quinone, was: OC1=CC=C(O)C2=C1C=CC=C2
Labels:
CAS:130-15-4
InChi Code:InChI=1S/C10H6O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6H

Properties

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

ValueSource or prediction
11.51

experimental value

11.39

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

11.43

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

11.362

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

11.474

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

11.54

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

11.508

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

11.486

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

11.621

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

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