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: | p5 | |
|---|---|---|
| Name: | 2,2,4,6,6-pentamethyl-3-heptene | |
| Description: | ||
| Labels: | Validation, 1 | |
| CAS: | 123-48-8 | |
| InChi Code: | InChI=1S/C12H24/c1-10(8-11(2,3)4)9-12(5,6)7/h8H,9H2,1-7H3/b10-8+ |
Properties
LogBCF: Fish bioconcentration factor as logBCF
| Value | Source or prediction |
|---|---|
| 3.29 |
experimental value |
| 2.3232 |
Tab2: Multilinear model for diverse chemicals (External validation set 1) |
| 2.3232 |
Tab3: Multilinear model for diverse chemicals (Tab3*, statistical outliers (Tab4) removed) (External validation set 1) |