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:289
Name:2-methyl-1-propanethiol
Description:
Labels:
CAS:513-44-0
InChi Code:InChI=1S/C4H10S/c1-4(2)3-5/h4-5H,3H2,1-2H3

Properties

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

ValueSource or prediction
10.38

experimental value

9.99

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

9.925

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

10.006

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

9.933

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

9.95

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

9.935

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

9.951

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

9.908

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

Links to External Resources