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:433
Name:2-pentanol
Description:SMILES changed, was: CCC[C@@H](C)O
Labels:
CAS:6032-29-7
InChi Code:InChI=1S/C5H12O/c1-3-4-5(2)6/h5-6H,3-4H2,1-2H3

Properties

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

ValueSource or prediction
10.93

experimental value
11.31

Eq.(i): Full model, descriptors from DRAGON (Training set)
11.319

Tab1.D1: Model with descripors from DRAGON, split by K-ANN (Training set)
11.335

Tab1.D2: Model with descripors from DRAGON, split by Random selection by response (Validation set)
11.348

Tab1.D3: Model with descripors from DRAGON, split by K-means clustering (Training set)
11.34

Eq.(ii): Full model, descriptors from QSPR-THESAURUS (Training set)
11.29

Tab1.O1: Model with descriptors from QSPR-THESAURUS, split by K-ANN (Training set)
11.333

Tab1.O2: Model with descriptors from QSPR-THESAURUS, split by Random selection by response (Validation set)
11.365

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

Links to External Resources