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: | e548 | |
|---|---|---|
| Name: | 2,3-dinitrotoluene | |
| Description: | ||
| Labels: | Validation, 2 | |
| CAS: | 25321-14-6 | |
| InChi Code: | InChI=1S/C7H6N2O4/c1-5-3-2-4-6(8(10)11)7(5)9(12)13/h2-4H,1H3 |
Properties
LogBCF: Fish bioconcentration factor as logBCF
| Value | Source or prediction |
|---|---|
| 0.78 |
experimental value |
| 1.2717 |
Tab2: Multilinear model for diverse chemicals (External validation set 2) |
| 1.2717 |
Tab3: Multilinear model for diverse chemicals (Tab3*, statistical outliers (Tab4) removed) (External validation set 2) |