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:215
Name:anthracene
Description:
Labels:
CAS:120-12-7
InChi Code:InChI=1S/C14H10/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h1-10H

Properties

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

ValueSource or prediction
10.1

experimental value
10.69

Eq.(i): Full model, descriptors from DRAGON (Training set)
10.719

Tab1.D1: Model with descripors from DRAGON, split by K-ANN (Training set)
10.565

Tab1.D2: Model with descripors from DRAGON, split by Random selection by response (Training set)
10.768

Tab1.D3: Model with descripors from DRAGON, split by K-means clustering (Validation set)
10.54

Eq.(ii): Full model, descriptors from QSPR-THESAURUS (Training set)
10.55

Tab1.O1: Model with descriptors from QSPR-THESAURUS, split by K-ANN (Training set)
10.456

Tab1.O2: Model with descriptors from QSPR-THESAURUS, split by Random selection by response (Training set)
10.606

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

Links to External Resources