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:366
Name:iso-butyl ether
Description:
Labels:
CAS:628-55-7
InChi Code:InChI=1S/C8H18O/c1-7(2)5-9-6-8(3)4/h7-8H,5-6H2,1-4H3

Properties

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

ValueSource or prediction
10.59

experimental value

10.73

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

10.716

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

10.752

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

10.72

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

10.98

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

10.939

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

10.975

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

10.988

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