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: | e476 | |
|---|---|---|
| Name: | n,n'-dioctadecylurea | |
| Description: | ||
| Labels: | Validation, 2 | |
| CAS: | 4051-66-5 | |
| InChi Code: | InChI=1S/C37H76N2O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-37(40)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3,(H2,38,39,40) |
Properties
LogBCF: Fish bioconcentration factor as logBCF
| Value | Source or prediction |
|---|---|
| 1.48 |
experimental value |
| 1.2426 |
Tab2: Multilinear model for diverse chemicals (External validation set 2) |
| 1.2426 |
Tab3: Multilinear model for diverse chemicals (Tab3*, statistical outliers (Tab4) removed) (External validation set 2) |