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: | e600 | |
|---|---|---|
| Name: | 4-[(4-amino-2,3-dichlorophenyl)methyl]-2,3-dichloroaniline | |
| Description: | ||
| Labels: | Validation, 2 | |
| CAS: | 42240-73-3 | |
| InChi Code: | InChI=1S/C12H8Cl4N2/c13-9-5(1-3-7(17)11(9)15)6-2-4-8(18)12(16)10(6)14/h1-4H,17-18H2 |
Properties
LogBCF: Fish bioconcentration factor as logBCF
| Value | Source or prediction |
|---|---|
| 3.36 |
experimental value |
| 2.6573 |
Tab2: Multilinear model for diverse chemicals (External validation set 2) |
| 2.6573 |
Tab3: Multilinear model for diverse chemicals (Tab3*, statistical outliers (Tab4) removed) (External validation set 2) |