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: | p438 | |
|---|---|---|
| Name: | 5-chloro-2-[4-chloro-2-[(3,4-dichlorophenyl)carbamoylamino]phenoxy]benzenesulfonic acid | |
| Description: | ||
| Labels: | Validation, 1 | |
| CAS: | 24019-05-4 | |
| InChi Code: | InChI=1S/C19H12Cl4N2O5S/c20-10-1-5-16(30-17-6-2-11(21)8-18(17)31(27,28)29)15(7-10)25-19(26)24-12-3-4-13(22)14(23)9-12/h1-9H,(H2,24,25,26)(H,27,28,29) |
Properties
LogBCF: Fish bioconcentration factor as logBCF
| Value | Source or prediction |
|---|---|
| 1.87 |
experimental value |
| 2.7155 |
Tab2: Multilinear model for diverse chemicals (External validation set 1) |
| 2.7155 |
Tab3: Multilinear model for diverse chemicals (Tab3*, statistical outliers (Tab4) removed) (External validation set 1) |