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:95
Name:toluene-2,4-diamine
Description:
Labels:
CAS:95-80-7
InChi Code:InChI=1S/C7H10N2/c1-5-2-3-6(8)4-7(5)9/h2-4H,8-9H2,1H3

Properties

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

ValueSource or prediction
9.72

experimental value
9.75

Eq.(i): Full model, descriptors from DRAGON (Training set)
9.688

Tab1.D1: Model with descripors from DRAGON, split by K-ANN (Validation set)
9.717

Tab1.D2: Model with descripors from DRAGON, split by Random selection by response (Validation set)
9.694

Tab1.D3: Model with descripors from DRAGON, split by K-means clustering (Validation set)
9.6

Eq.(ii): Full model, descriptors from QSPR-THESAURUS (Training set)
9.596

Tab1.O1: Model with descriptors from QSPR-THESAURUS, split by K-ANN (Validation set)
9.586

Tab1.O2: Model with descriptors from QSPR-THESAURUS, split by Random selection by response (Validation set)
9.549

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

Links to External Resources