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: | e558 | |
|---|---|---|
| Name: | 1,2,3,4,5-pentachloro-6-(2-chlorophenyl)benzene | |
| Description: | ||
| Labels: | Validation, 2 | |
| CAS: | 26601-64-9 | |
| InChi Code: | InChI=1S/C12H4Cl6/c13-6-4-2-1-3-5(6)7-8(14)10(16)12(18)11(17)9(7)15/h1-4H |
Properties
LogBCF: Fish bioconcentration factor as logBCF
| Value | Source or prediction |
|---|---|
| 3.89 |
experimental value |
| 4.5914 |
Tab2: Multilinear model for diverse chemicals (External validation set 2) |
| 4.5914 |
Tab3: Multilinear model for diverse chemicals (Tab3*, statistical outliers (Tab4) removed) (External validation set 2) |