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:207
Name:2-methoxyethyl ether
Description:
Labels:
CAS:111-96-6
InChi Code:InChI=1S/C6H14O3/c1-7-3-5-9-6-4-8-2/h3-6H2,1-2H3

Properties

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

ValueSource or prediction
10.76

experimental value

10.71

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

10.703

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

10.736

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

10.701

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

11.06

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

11.013

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

11.051

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

11.068

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