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: | e515 | |
|---|---|---|
| Name: | 4-methyl-2,4-bis-(p-hydroxyphenyl)pent-1-ene | |
| Description: | ||
| Labels: | Validation, 2 | |
| CAS: | 13464-24-9 | |
| InChi Code: | InChI=1S/C18H20O2/c1-13(14-4-8-16(19)9-5-14)12-18(2,3)15-6-10-17(20)11-7-15/h4-11,19-20H,1,12H2,2-3H3 |
Properties
LogBCF: Fish bioconcentration factor as logBCF
| Value | Source or prediction |
|---|---|
| 1.59 |
experimental value |
| 1.5011 |
Tab2: Multilinear model for diverse chemicals (External validation set 2) |
| 1.5011 |
Tab3: Multilinear model for diverse chemicals (Tab3*, statistical outliers (Tab4) removed) (External validation set 2) |