ID: | 16 | |
---|---|---|
Name: | benzene | |
Description: | ||
Labels: | ||
CAS: | 71-43-2 | |
InChi Code: | InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H |
pk(OH): Degradation by OH radicals as -logk(OH) [log(s/cm3)] i
Value | Source or prediction |
---|---|
11.91 |
experimental value |
11.51 |
Eq.(i): Full model, descriptors from DRAGON (Training set) |
11.551 |
Tab1.D1: Model with descripors from DRAGON, split by K-ANN (Validation set) |
11.448 |
Tab1.D2: Model with descripors from DRAGON, split by Random selection by response (Training set) |
11.621 |
Tab1.D3: Model with descripors from DRAGON, split by K-means clustering (Training set) |
11.54 |
Eq.(ii): Full model, descriptors from QSPR-THESAURUS (Training set) |
11.519 |
Tab1.O1: Model with descriptors from QSPR-THESAURUS, split by K-ANN (Validation set) |
11.451 |
Tab1.O2: Model with descriptors from QSPR-THESAURUS, split by Random selection by response (Training set) |
11.646 |
Tab1.O3: Model with descriptors from QSPR-THESAURUS, split by K-means clustering (Training set) |
Link | Resource description |
---|---|
DTXSID3039242 | US EPA CompTox Dashboard |