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: | t3 | |
|---|---|---|
| Name: | 2,4,6-trimethyl-3-heptene | |
| Description: | ||
| Labels: | Training | |
| CAS: | 126690-66-2 | |
| InChi Code: | InChI=1S/C10H20/c1-8(2)6-10(5)7-9(3)4/h6,8-9H,7H2,1-5H3/b10-6+ |
Properties
LogBCF: Fish bioconcentration factor as logBCF
| Value | Source or prediction |
|---|---|
| 3.29 |
experimental value |
| 2.0319 |
Tab2: Multilinear model for diverse chemicals (Training set) |
| 2.0319 |
Tab3: Multilinear model for diverse chemicals (Tab3*, statistical outliers (Tab4) removed) (Training set) |