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:248
Name:acenaphthylene
Description:
Labels:
CAS:208-96-8
InChi Code:InChI=1S/C12H8/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-8H

Properties

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

ValueSource or prediction
9.96

experimental value
10.8

Eq.(i): Full model, descriptors from DRAGON (Training set)
10.807

Tab1.D1: Model with descripors from DRAGON, split by K-ANN (Validation set)
10.731

Tab1.D2: Model with descripors from DRAGON, split by Random selection by response (Training set)
10.85

Tab1.D3: Model with descripors from DRAGON, split by K-means clustering (Validation set)
10.73

Eq.(ii): Full model, descriptors from QSPR-THESAURUS (Training set)
10.724

Tab1.O1: Model with descriptors from QSPR-THESAURUS, split by K-ANN (Validation set)
10.674

Tab1.O2: Model with descriptors from QSPR-THESAURUS, split by Random selection by response (Training set)
10.78

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

Links to External Resources