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: | p267 | |
|---|---|---|
| Name: | 1,3,5-tri-tert-butylbenzene | |
| Description: | ||
| Labels: | Validation, 1 | |
| CAS: | 1460-02-2 | |
| InChi Code: | InChI=1S/C18H30/c1-16(2,3)13-10-14(17(4,5)6)12-15(11-13)18(7,8)9/h10-12H,1-9H3 |
Properties
LogBCF: Fish bioconcentration factor as logBCF
| Value | Source or prediction |
|---|---|
| 4.37 |
experimental value |
| 3.0360 |
Tab2: Multilinear model for diverse chemicals (External validation set 1) |
| 3.0360 |
Tab3: Multilinear model for diverse chemicals (Tab3*, statistical outliers (Tab4) removed) (External validation set 1) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID50163255 | US EPA CompTox Dashboard |