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:63
Name:2-methyl-1,3-butadiene
Description:
Labels:
CAS:78-79-5
InChi Code:InChI=1S/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3

Properties

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

ValueSource or prediction
10

experimental value
10.2

Eq.(i): Full model, descriptors from DRAGON (Training set)
10.146

Tab1.D1: Model with descripors from DRAGON, split by K-ANN (Validation set)
10.217

Tab1.D2: Model with descripors from DRAGON, split by Random selection by response (Validation set)
10.158

Tab1.D3: Model with descripors from DRAGON, split by K-means clustering (Validation set)
10.15

Eq.(ii): Full model, descriptors from QSPR-THESAURUS (Training set)
10.131

Tab1.O1: Model with descriptors from QSPR-THESAURUS, split by K-ANN (Validation set)
10.15

Tab1.O2: Model with descriptors from QSPR-THESAURUS, split by Random selection by response (Validation set)
10.118

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

Links to External Resources