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: | e78 | |
|---|---|---|
| Name: | 2,5-dichloro-4-(3-methyl-5-oxo-4h-pyrazol-1-yl)benzenesulfonic acid | |
| Description: | ||
| Labels: | Validation, 2 | |
| CAS: | 84-57-1 | |
| InChi Code: | InChI=1S/C10H8Cl2N2O4S/c1-5-2-10(15)14(13-5)8-3-7(12)9(4-6(8)11)19(16,17)18/h3-4H,2H2,1H3,(H,16,17,18) |
Properties
LogBCF: Fish bioconcentration factor as logBCF
| Value | Source or prediction |
|---|---|
| 0.98 |
experimental value |
| 1.1309 |
Tab2: Multilinear model for diverse chemicals (External validation set 2) |
| 1.1309 |
Tab3: Multilinear model for diverse chemicals (Tab3*, statistical outliers (Tab4) removed) (External validation set 2) |