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

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

Value	Source or prediction
12.84	experimental value
12.76	Eq.(i): Full model, descriptors from DRAGON (Training set)
12.765	Tab1.D1: Model with descripors from DRAGON, split by K-ANN (Validation set)
12.819	Tab1.D2: Model with descripors from DRAGON, split by Random selection by response (Validation set)
12.815	Tab1.D3: Model with descripors from DRAGON, split by K-means clustering (Training set)
12.54	Eq.(ii): Full model, descriptors from QSPR-THESAURUS (Training set)
12.447	Tab1.O1: Model with descriptors from QSPR-THESAURUS, split by K-ANN (Validation set)
12.637	Tab1.O2: Model with descriptors from QSPR-THESAURUS, split by Random selection by response (Validation set)
12.609	Tab1.O3: Model with descriptors from QSPR-THESAURUS, split by K-means clustering (Training set)

Link	Resource description
DTXSID0020868	US EPA CompTox Dashboard