Kar, S.; Deeb, O.; Roy, K. Development of classification and regression based QSAR models to predict rodent carcinogenic potency using oral slope factor. Ecotoxicology and Environmental Safety 2012, 82, 85–95.
Compound
| ID: | c20 | |
|---|---|---|
| Name: | Di(2-ethylhexyl)adipate | |
| Description: | Property information Species: Mouse Sex: F Cancer site: Liver | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C22H42O4/c1-5-9-13-19(7-3)17-25-21(23)15-11-12-16-22(24)26-18-20(8-4)14-10-6-2/h19-20H,5-18H2,1-4H3 |
Properties
OSF: Oral slope factor [mg/kg/d]
| Value | Source or prediction |
|---|---|
| 0.0012 |
experimental value |
Carc_class: Carciogenic class i
| Value | Source or prediction |
|---|---|
| P |
experimental value |
| U |
Eq.2: LDA model (Training set) |
logMW_OSF: Carciogenicity [log(mmol/kg/d)] i
| Value | Source or prediction |
|---|---|
| 5.49 |
experimental value |
| 4.653 |
Eq.3: PLS model (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID0020606 | US EPA CompTox Dashboard |