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: | c69 | |
|---|---|---|
| Name: | 2,4,6-Trinitrotoluene | |
| Description: | Property information Species: Rat Sex: F Cancer site: Bladder | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C7H5N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3 |
Properties
OSF: Oral slope factor [mg/kg/d]
| Value | Source or prediction |
|---|---|
| 0.03 |
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 |
|---|---|
| 3.879 |
experimental value |
| 4.001 |
Eq.3: PLS model (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID7024372 | US EPA CompTox Dashboard |