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:150
Name:methyl formate
Description:
Labels:
CAS:107-31-3
InChi Code:InChI=1S/C2H4O2/c1-4-2-3/h2H,1H3

Properties

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

ValueSource or prediction
12.64

experimental value
11.74

Eq.(i): Full model, descriptors from DRAGON (Training set)
11.763

Tab1.D1: Model with descripors from DRAGON, split by K-ANN (Validation set)
11.765

Tab1.D2: Model with descripors from DRAGON, split by Random selection by response (Validation set)
11.811

Tab1.D3: Model with descripors from DRAGON, split by K-means clustering (Training set)
11.6

Eq.(ii): Full model, descriptors from QSPR-THESAURUS (Training set)
11.546

Tab1.O1: Model with descriptors from QSPR-THESAURUS, split by K-ANN (Validation set)
11.594

Tab1.O2: Model with descriptors from QSPR-THESAURUS, split by Random selection by response (Validation set)
11.64

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

Links to External Resources