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:314
Name:1,4-dimethylnaphthalene
Description:
Labels:
CAS:571-58-4
InChi Code:InChI=1S/C12H12/c1-9-7-8-10(2)12-6-4-3-5-11(9)12/h3-8H,1-2H3

Properties

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

ValueSource or prediction
11.24

experimental value
10.39

Eq.(i): Full model, descriptors from DRAGON (Training set)
10.377

Tab1.D1: Model with descripors from DRAGON, split by K-ANN (Training set)
10.318

Tab1.D2: Model with descripors from DRAGON, split by Random selection by response (Training set)
10.409

Tab1.D3: Model with descripors from DRAGON, split by K-means clustering (Validation set)
10.41

Eq.(ii): Full model, descriptors from QSPR-THESAURUS (Training set)
10.41

Tab1.O1: Model with descriptors from QSPR-THESAURUS, split by K-ANN (Training set)
10.35

Tab1.O2: Model with descriptors from QSPR-THESAURUS, split by Random selection by response (Training set)
10.444

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

Links to External Resources