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: | t413 | |
|---|---|---|
| Name: | 3-[2-cyanoethyl-[4-(2,6-dichloro-4-nitrophenyl)diazenylphenyl]amino]propanenitrile | |
| Description: | ||
| Labels: | Training | |
| CAS: | 71767-67-4 | |
| InChi Code: | InChI=1S/C18H14Cl2N6O2/c19-16-11-15(26(27)28)12-17(20)18(16)24-23-13-3-5-14(6-4-13)25(9-1-7-21)10-2-8-22/h3-6,11-12H,1-2,9-10H2/b24-23+ |
Properties
LogBCF: Fish bioconcentration factor as logBCF
| Value | Source or prediction |
|---|---|
| 1.56 |
experimental value |
| 1.5660 |
Tab2: Multilinear model for diverse chemicals (Training set) |
| 1.5660 |
Tab3: Multilinear model for diverse chemicals (Tab3*, statistical outliers (Tab4) removed) (Training set) |