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
13.38	experimental value
12.9	Eq.(i): Full model, descriptors from DRAGON (Training set)
12.909	Tab1.D1: Model with descripors from DRAGON, split by K-ANN (Validation set)
12.958	Tab1.D2: Model with descripors from DRAGON, split by Random selection by response (Validation set)
12.963	Tab1.D3: Model with descripors from DRAGON, split by K-means clustering (Validation set)
13.19	Eq.(ii): Full model, descriptors from QSPR-THESAURUS (Training set)
13.228	Tab1.O1: Model with descriptors from QSPR-THESAURUS, split by K-ANN (Validation set)
13.265	Tab1.O2: Model with descriptors from QSPR-THESAURUS, split by Random selection by response (Validation set)
13.228	Tab1.O3: Model with descriptors from QSPR-THESAURUS, split by K-means clustering (Validation set)

Link	Resource description
DTXSID6020305	US EPA CompTox Dashboard