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:422
Name:diethyl-hydroxylamine
Description:
Labels:
CAS:3710-84-7
InChi Code:InChI=1S/C4H11NO/c1-3-5(6)4-2/h6H,3-4H2,1-2H3

Properties

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

ValueSource or prediction
10

experimental value

10.49

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

10.449

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

10.504

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

10.462

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

10.52

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

10.494

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

10.521

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

10.509

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