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:431
Name:tricyclo[5.2.1.0(2,6)]decane
Description:Name and SMILES changed, were: tricyclo(5,2,1,0)decane, C1C[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C1
Labels:
CAS:6004-38-2
InChi Code:InChI=1S/C10H16/c1-2-9-7-4-5-8(6-7)10(9)3-1/h7-10H,1-6H2

Properties

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

ValueSource or prediction
10.95

experimental value

11.25

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

11.257

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

11.276

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

11.285

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

11.27

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

11.222

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

11.264

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

11.292

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