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:245
Name:O,O,S-trimethyl phosphorothioate
Description:
Labels:
CAS:152-20-5
InChi Code:InChI=1S/C3H9O3PS/c1-5-7(4,6-2)8-3/h1-3H3

Properties

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

ValueSource or prediction
11.03

experimental value

10.56

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

10.524

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

10.575

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

10.536

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

10.61

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

10.582

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

10.611

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

10.604

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

Links to External Resources