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: | c50 | |
|---|---|---|
| Name: | Isophorone | |
| Description: | Property information Species: Rat Sex: M Cancer site: Preputial gland | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H3 |
Properties
OSF: Oral slope factor [mg/kg/d]
| Value | Source or prediction |
|---|---|
| 9.5E-4 |
experimental value |
Carc_class: Carciogenic class i
| Value | Source or prediction |
|---|---|
| P |
experimental value |
| P |
Eq.2: LDA model (Training set) |
logMW_OSF: Carciogenicity [log(mmol/kg/d)] i
| Value | Source or prediction |
|---|---|
| 5.163 |
experimental value |
| 4.237 |
Eq.3: PLS model (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID8020759 | US EPA CompTox Dashboard |