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: | e332 | |
|---|---|---|
| Name: | hemimellitene | |
| Description: | ||
| Labels: | Validation, 2 | |
| CAS: | 526-73-8 | |
| InChi Code: | InChI=1S/C9H12/c1-7-5-4-6-8(2)9(7)3/h4-6H,1-3H3 |
Properties
LogBCF: Fish bioconcentration factor as logBCF
| Value | Source or prediction |
|---|---|
| 2.31 |
experimental value |
| 2.0650 |
Tab2: Multilinear model for diverse chemicals (External validation set 2) |
| 2.0650 |
Tab3: Multilinear model for diverse chemicals (Tab3*, statistical outliers (Tab4) removed) (External validation set 2) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID8047769 | US EPA CompTox Dashboard |