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: | t412 | |
|---|---|---|
| Name: | 3,3'-dimethyl-4,4'-bis(acetoacetylamino)biphenyl | |
| Description: | ||
| Labels: | Training | |
| CAS: | 91-96-3 | |
| InChi Code: | InChI=1S/C22H24N2O4/c1-13-9-17(5-7-19(13)23-21(27)11-15(3)25)18-6-8-20(14(2)10-18)24-22(28)12-16(4)26/h5-10H,11-12H2,1-4H3,(H,23,27)(H,24,28) |
Properties
LogBCF: Fish bioconcentration factor as logBCF
| Value | Source or prediction |
|---|---|
| 0.2 |
experimental value |
| 1.3319 |
Tab2: Multilinear model for diverse chemicals (Training set) |
| 1.3319 |
Tab3: Multilinear model for diverse chemicals (Tab3*, statistical outliers (Tab4) removed) (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID5059034 | US EPA CompTox Dashboard |