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:387
Name:sec-butyl nitrite
Description:
Labels:
CAS:924-43-6
InChi Code:InChI=1S/C4H9NO2/c1-3-4(2)7-5-6/h4H,3H2,1-2H3

Properties

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

ValueSource or prediction
11.22

experimental value

11.33

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

11.331

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

11.344

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

11.355

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

11.42

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

11.371

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

11.415

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

11.452

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