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
10.47	experimental value
10.55	Eq.(i): Full model, descriptors from DRAGON (Training set)
10.489	Tab1.D1: Model with descripors from DRAGON, split by K-ANN (Validation set)
10.562	Tab1.D2: Model with descripors from DRAGON, split by Random selection by response (Training set)
10.539	Tab1.D3: Model with descripors from DRAGON, split by K-means clustering (Validation set)
9.99	Eq.(ii): Full model, descriptors from QSPR-THESAURUS (Training set)
9.969	Tab1.O1: Model with descriptors from QSPR-THESAURUS, split by K-ANN (Validation set)
9.985	Tab1.O2: Model with descriptors from QSPR-THESAURUS, split by Random selection by response (Training set)
9.944	Tab1.O3: Model with descriptors from QSPR-THESAURUS, split by K-means clustering (Validation set)

Link	Resource description
DTXSID5026382	US EPA CompTox Dashboard