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:148
Name:glyoxal
Description:
Labels:
CAS:107-22-2
InChi Code:InChI=1S/C2H2O2/c3-1-2-4/h1-2H

Properties

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

ValueSource or prediction
10.85

experimental value
11.3

Eq.(i): Full model, descriptors from DRAGON (Training set)
11.3

Tab1.D1: Model with descripors from DRAGON, split by K-ANN (Validation set)
11.321

Tab1.D2: Model with descripors from DRAGON, split by Random selection by response (Validation set)
11.337

Tab1.D3: Model with descripors from DRAGON, split by K-means clustering (Training set)
11.18

Eq.(ii): Full model, descriptors from QSPR-THESAURUS (Training set)
11.135

Tab1.O1: Model with descriptors from QSPR-THESAURUS, split by K-ANN (Validation set)
11.175

Tab1.O2: Model with descriptors from QSPR-THESAURUS, split by Random selection by response (Validation set)
11.198

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

Links to External Resources