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: | p415 | |
|---|---|---|
| Name: | 2-[2-acetyloxyethyl-[4-(2-chloro-4-nitrophenyl)diazenyl-3-(propanoylamino)phenyl]amino]ethyl acetate | |
| Description: | ||
| Labels: | Validation, 1 | |
| CAS: | 61968-52-3 | |
| InChi Code: | InChI=1S/C23H26ClN5O7/c1-4-23(32)25-22-14-17(28(9-11-35-15(2)30)10-12-36-16(3)31)5-8-21(22)27-26-20-7-6-18(29(33)34)13-19(20)24/h5-8,13-14H,4,9-12H2,1-3H3,(H,25,32)/b27-26+ |
Properties
LogBCF: Fish bioconcentration factor as logBCF
| Value | Source or prediction |
|---|---|
| 0.73 |
experimental value |
| 0.3802 |
Tab2: Multilinear model for diverse chemicals (External validation set 1) |
| 0.3802 |
Tab3: Multilinear model for diverse chemicals (Tab3*, statistical outliers (Tab4) removed) (External validation set 1) |