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: | p414 | |
|---|---|---|
| Name: | 2-[2-cyanoethyl-[4-(4-nitrophenyl)diazenylphenyl]amino]ethyl benzoate | |
| Description: | ||
| Labels: | Validation, 1 | |
| CAS: | 40690-89-9 | |
| InChi Code: | InChI=1S/C24H21N5O4/c25-15-4-16-28(17-18-33-24(30)19-5-2-1-3-6-19)22-11-7-20(8-12-22)26-27-21-9-13-23(14-10-21)29(31)32/h1-3,5-14H,4,16-18H2/b27-26+ |
Properties
LogBCF: Fish bioconcentration factor as logBCF
| Value | Source or prediction |
|---|---|
| 0.83 |
experimental value |
| 1.0238 |
Tab2: Multilinear model for diverse chemicals (External validation set 1) |
| 1.0238 |
Tab3: Multilinear model for diverse chemicals (Tab3*, statistical outliers (Tab4) removed) (External validation set 1) |