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: | e495 | |
|---|---|---|
| Name: | 2-[2-chloro-4-[3-chloro-4-[1,3-dioxo-1-(phenylamino)butan-2-yl]diazenylphenyl]phenyl]diazenyl-3-oxo-n-phenylbutanamide | |
| Description: | ||
| Labels: | Validation, 2 | |
| CAS: | 6358-85-6 | |
| InChi Code: | InChI=1S/C32H26Cl2N6O4/c1-19(41)29(31(43)35-23-9-5-3-6-10-23)39-37-27-15-13-21(17-25(27)33)22-14-16-28(26(34)18-22)38-40-30(20(2)42)32(44)36-24-11-7-4-8-12-24/h3-18,29-30H,1-2H3,(H,35,43)(H,36,44)/b39-37+,40-38+ |
Properties
LogBCF: Fish bioconcentration factor as logBCF
| Value | Source or prediction |
|---|---|
| 0.62 |
experimental value |
| 0.9963 |
Tab2: Multilinear model for diverse chemicals (External validation set 2) |
| 0.9963 |
Tab3: Multilinear model for diverse chemicals (Tab3*, statistical outliers (Tab4) removed) (External validation set 2) |