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: | e587 | |
|---|---|---|
| Name: | 1,3,5-tribromo-2-(2,3-dibromo-2-methylpropoxy)benzene | |
| Description: | ||
| Labels: | Validation, 2 | |
| CAS: | 36065-30-2 | |
| InChi Code: | InChI=1S/C10H9Br5O/c1-10(15,4-11)5-16-9-7(13)2-6(12)3-8(9)14/h2-3H,4-5H2,1H3 |
Properties
LogBCF: Fish bioconcentration factor as logBCF
| Value | Source or prediction |
|---|---|
| 4.31 |
experimental value |
| 3.0015 |
Tab2: Multilinear model for diverse chemicals (External validation set 2) |
| 3.0015 |
Tab3: Multilinear model for diverse chemicals (Tab3*, statistical outliers (Tab4) removed) (External validation set 2) |