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:2
Name:1,2-propanediol
Description:SMILES changed, was: CC1CO1
Labels:
CAS:57-55-6
InChi Code:InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3

Properties

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

ValueSource or prediction
10.92

experimental value
11.42

Eq.(i): Full model, descriptors from DRAGON (Training set)
11.431

Tab1.D1: Model with descripors from DRAGON, split by K-ANN (Validation set)
11.446

Tab1.D2: Model with descripors from DRAGON, split by Random selection by response (Training set)
11.47

Tab1.D3: Model with descripors from DRAGON, split by K-means clustering (Training set)
11.32

Eq.(ii): Full model, descriptors from QSPR-THESAURUS (Training set)
11.269

Tab1.O1: Model with descriptors from QSPR-THESAURUS, split by K-ANN (Validation set)
11.312

Tab1.O2: Model with descriptors from QSPR-THESAURUS, split by Random selection by response (Training set)
11.343

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

Links to External Resources