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: | e264 | |
|---|---|---|
| Name: | simazine | |
| Description: | ||
| Labels: | Validation, 2 | |
| CAS: | 122-34-9 | |
| InChi Code: | InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13) |
Properties
LogBCF: Fish bioconcentration factor as logBCF
| Value | Source or prediction |
|---|---|
| 0.79 |
experimental value |
| 0.9837 |
Tab2: Multilinear model for diverse chemicals (External validation set 2) |
| 0.9837 |
Tab3: Multilinear model for diverse chemicals (Tab3*, statistical outliers (Tab4) removed) (External validation set 2) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID4021268 | US EPA CompTox Dashboard |