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:130
Name:p-cresol
Description:
Labels:
CAS:106-44-5
InChi Code:InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3

Properties

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

ValueSource or prediction
10.32

experimental value
10.47

Eq.(i): Full model, descriptors from DRAGON (Training set)
10.456

Tab1.D1: Model with descripors from DRAGON, split by K-ANN (Training set)
10.434

Tab1.D2: Model with descripors from DRAGON, split by Random selection by response (Validation set)
10.484

Tab1.D3: Model with descripors from DRAGON, split by K-means clustering (Training set)
10.28

Eq.(ii): Full model, descriptors from QSPR-THESAURUS (Training set)
10.27

Tab1.O1: Model with descriptors from QSPR-THESAURUS, split by K-ANN (Training set)
10.256

Tab1.O2: Model with descriptors from QSPR-THESAURUS, split by Random selection by response (Validation set)
10.279

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

Links to External Resources