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: | p6 | |
|---|---|---|
| Name: | 2,2,4,6,6-pentamethylheptane | |
| Description: | ||
| Labels: | Validation, 1 | |
| CAS: | 13475-82-6 | |
| InChi Code: | InChI=1S/C12H26/c1-10(8-11(2,3)4)9-12(5,6)7/h10H,8-9H2,1-7H3 |
Properties
LogBCF: Fish bioconcentration factor as logBCF
| Value | Source or prediction |
|---|---|
| 3.56 |
experimental value |
| 3.3721 |
Tab2: Multilinear model for diverse chemicals (External validation set 1) |
| 3.3721 |
Tab3: Multilinear model for diverse chemicals (Tab3*, statistical outliers (Tab4) removed) (External validation set 1) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID0042034 | US EPA CompTox Dashboard |