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: | t274 | |
|---|---|---|
| Name: | tris(2-ethylhexyl) benzene-1,2,4-tricarboxylate | |
| Description: | ||
| Labels: | Training | |
| CAS: | 3319-31-1 | |
| InChi Code: | InChI=1S/C33H54O6/c1-7-13-16-25(10-4)22-37-31(34)28-19-20-29(32(35)38-23-26(11-5)17-14-8-2)30(21-28)33(36)39-24-27(12-6)18-15-9-3/h19-21,25-27H,7-18,22-24H2,1-6H3 |
Properties
LogBCF: Fish bioconcentration factor as logBCF
| Value | Source or prediction |
|---|---|
| 0.27 |
experimental value |
| 0.7341 |
Tab2: Multilinear model for diverse chemicals (Training set) |
| 0.7341 |
Tab3: Multilinear model for diverse chemicals (Tab3*, statistical outliers (Tab4) removed) (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID9026265 | US EPA CompTox Dashboard |