ID: | 204 | |
---|---|---|
Name: | 1-heptanol | |
Description: | ||
Labels: | ||
CAS: | 111-70-6 | |
InChi Code: | InChI=1S/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3 |
pk(OH): Degradation by OH radicals as -logk(OH) [log(s/cm3)] i
Value | Source or prediction |
---|---|
10.87 |
experimental value |
11.05 |
Eq.(i): Full model, descriptors from DRAGON (Training set) |
11.046 |
Tab1.D1: Model with descripors from DRAGON, split by K-ANN (Validation set) |
11.067 |
Tab1.D2: Model with descripors from DRAGON, split by Random selection by response (Training set) |
11.056 |
Tab1.D3: Model with descripors from DRAGON, split by K-means clustering (Validation set) |
11.31 |
Eq.(ii): Full model, descriptors from QSPR-THESAURUS (Training set) |
11.263 |
Tab1.O1: Model with descriptors from QSPR-THESAURUS, split by K-ANN (Validation set) |
11.305 |
Tab1.O2: Model with descriptors from QSPR-THESAURUS, split by Random selection by response (Training set) |
11.336 |
Tab1.O3: Model with descriptors from QSPR-THESAURUS, split by K-means clustering (Validation set) |
Link | Resource description |
---|---|
DTXSID8021937 | US EPA CompTox Dashboard |