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:437
Name:trans-1,3-dichloropropene
Description:
Labels:
CAS:10061-02-6
InChi Code:InChI=1S/C3H4Cl2/c4-2-1-3-5/h1-2H,3H2/b2-1+

Properties

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

ValueSource or prediction
10.85

experimental value
11.57

Eq.(i): Full model, descriptors from DRAGON (Training set)
11.523

Tab1.D1: Model with descripors from DRAGON, split by K-ANN (Training set)
11.622

Tab1.D2: Model with descripors from DRAGON, split by Random selection by response (Validation set)
11.528

Tab1.D3: Model with descripors from DRAGON, split by K-means clustering (Validation set)
11.71

Eq.(ii): Full model, descriptors from QSPR-THESAURUS (Training set)
11.631

Tab1.O1: Model with descriptors from QSPR-THESAURUS, split by K-ANN (Training set)
11.805

Tab1.O2: Model with descriptors from QSPR-THESAURUS, split by Random selection by response (Validation set)
11.731

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

Links to External Resources