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: | t469 | |
|---|---|---|
| Name: | disperse red 206 | |
| Description: | ||
| Labels: | Training | |
| CAS: | 26630-87-5 | |
| InChi Code: | InChI=1S/C28H26ClN5O5S/c1-18(35)38-14-12-34(13-15-39-19(2)36)22-9-11-23(25(17-22)30-27(37)20-6-4-3-5-7-20)32-33-28-31-24-10-8-21(29)16-26(24)40-28/h3-11,16-17H,12-15H2,1-2H3,(H,30,37) |
Properties
LogBCF: Fish bioconcentration factor as logBCF
| Value | Source or prediction |
|---|---|
| 1.22 |
experimental value |
| 0.2002 |
Tab2: Multilinear model for diverse chemicals (Training set) |
| 0.2002 |
Tab3: Multilinear model for diverse chemicals (Tab3*, statistical outliers (Tab4) removed) (Training set) |