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: | e84 | |
|---|---|---|
| Name: | scarlet red | |
| Description: | ||
| Labels: | Validation, 2 | |
| CAS: | 85-83-6 | |
| InChi Code: | InChI=1S/C24H20N4O/c1-16-7-3-6-10-21(16)26-25-19-12-13-22(17(2)15-19)27-28-24-20-9-5-4-8-18(20)11-14-23(24)29/h3-15,29H,1-2H3/b26-25+,28-27+ |
Properties
LogBCF: Fish bioconcentration factor as logBCF
| Value | Source or prediction |
|---|---|
| 0.75 |
experimental value |
| 1.7120 |
Tab2: Multilinear model for diverse chemicals (External validation set 2) |
| 1.7120 |
Tab3: Multilinear model for diverse chemicals (Tab3*, statistical outliers (Tab4) removed) (External validation set 2) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID8041743 | US EPA CompTox Dashboard |