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: | t440 | |
|---|---|---|
| Name: | 1,5,5-trimethyl-1-cyclohexen-3-one | |
| Description: | ||
| Labels: | Training | |
| CAS: | 78-59-1 | |
| InChi Code: | InChI=1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H3 |
Properties
LogBCF: Fish bioconcentration factor as logBCF
| Value | Source or prediction |
|---|---|
| 0.14 |
experimental value |
| 1.0624 |
Tab2: Multilinear model for diverse chemicals (Training set) |
| 1.0624 |
Tab3: Multilinear model for diverse chemicals (Tab3*, statistical outliers (Tab4) removed) (Training set) |