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: | e497 | |
|---|---|---|
| Name: | 2,4,5-trichloro-toluene | |
| Description: | ||
| Labels: | Validation, 2 | |
| CAS: | 6639-30-1 | |
| InChi Code: | InChI=1S/C7H5Cl3/c1-4-2-6(9)7(10)3-5(4)8/h2-3H,1H3 |
Properties
LogBCF: Fish bioconcentration factor as logBCF
| Value | Source or prediction |
|---|---|
| 3.68 |
experimental value |
| 2.2600 |
Tab2: Multilinear model for diverse chemicals (External validation set 2) |
| 2.2600 |
Tab3: Multilinear model for diverse chemicals (Tab3*, statistical outliers (Tab4) removed) (External validation set 2) |