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:134
Name:1-chloro-2,3-epoxypropane
Description:
Labels:
CAS:106-89-8
InChi Code:InChI=1S/C3H5ClO/c4-1-3-2-5-3/h3H,1-2H2

Properties

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

ValueSource or prediction
12.36

experimental value
12.18

Eq.(i): Full model, descriptors from DRAGON (Training set)
12.191

Tab1.D1: Model with descripors from DRAGON, split by K-ANN (Validation set)
12.219

Tab1.D2: Model with descripors from DRAGON, split by Random selection by response (Training set)
12.232

Tab1.D3: Model with descripors from DRAGON, split by K-means clustering (Training set)
12.1

Eq.(ii): Full model, descriptors from QSPR-THESAURUS (Training set)
12.023

Tab1.O1: Model with descriptors from QSPR-THESAURUS, split by K-ANN (Validation set)
12.143

Tab1.O2: Model with descriptors from QSPR-THESAURUS, split by Random selection by response (Training set)
12.154

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

Links to External Resources