Piir, G.; Sild, S.; Roncaglioni, A.; Benfenati, E.; Maran, U. QSAR model for the prediction of bio-concentration factor using aqueous solubility and descriptors considering various electronic effects. SAR QSAR Environ. Res. 2010, 21, 7-8, 711-729.
Compound
| ID: | e257 | |
|---|---|---|
| Name: | 2,4-dinitrotoluene | |
| Description: | ||
| Labels: | Validation, 2 | |
| CAS: | 121-14-2 | |
| InChi Code: | InChI=1S/C7H6N2O4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4H,1H3 |
Properties
LogBCF: Fish bioconcentration factor as logBCF
| Value | Source or prediction |
|---|---|
| 0.88 |
experimental value |
| 1.5702 |
Tab2: Multilinear model for diverse chemicals (External validation set 2) |
| 1.5702 |
Tab3: Multilinear model for diverse chemicals (Tab3*, statistical outliers (Tab4) removed) (External validation set 2) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID0020529 | US EPA CompTox Dashboard |