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:447
Name:2-hexyl nitrate
Description:SMILES changed to nitrate, was: CCCC[C@H](C)ON(O)O
Labels:
CAS:21981-49-7
InChi Code:InChI=1S/C6H13NO3/c1-3-4-5-6(2)10-7(8)9/h6H,3-5H2,1-2H3

Properties

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

ValueSource or prediction
11.5

experimental value

11.6

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

11.626

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

11.62

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

11.646

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

11.85

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

11.788

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

11.841

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

11.902

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