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: | t271 | |
|---|---|---|
| Name: | benzene-1,2-dicarboxylic acid bis (2-ethylhexyl) ester | |
| Description: | ||
| Labels: | Training | |
| CAS: | 117-81-7 | |
| InChi Code: | InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3 |
Properties
LogBCF: Fish bioconcentration factor as logBCF
| Value | Source or prediction |
|---|---|
| 1.19 |
experimental value |
| 1.9212 |
Tab2: Multilinear model for diverse chemicals (Training set) |
| 1.9212 |
Tab3: Multilinear model for diverse chemicals (Tab3*, statistical outliers (Tab4) removed) (Training set) |