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: | e614 | |
|---|---|---|
| Name: | 4-methylcyclohexane-1,2-dicarboxylic acid | |
| Description: | ||
| Labels: | Validation, 2 | |
| CAS: | 57567-84-7 | |
| InChi Code: | InChI=1S/C9H14O4/c1-5-2-3-6(8(10)11)7(4-5)9(12)13/h5-7H,2-4H2,1H3,(H,10,11)(H,12,13) |
Properties
LogBCF: Fish bioconcentration factor as logBCF
| Value | Source or prediction |
|---|---|
| -0.16 |
experimental value |
| -0.0705 |
Tab2: Multilinear model for diverse chemicals (External validation set 2) |
| -0.0705 |
Tab3: Multilinear model for diverse chemicals (Tab3*, statistical outliers (Tab4) removed) (External validation set 2) |