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: | t466 | |
|---|---|---|
| Name: | 5-chloro-3-[2-(1,5-dioxonaphthalen-2-yl)hydrazinyl]-2-hydroxybenzenesulfonic acid | |
| Description: | ||
| Labels: | Training | |
| CAS: | 25747-06-2 | |
| InChi Code: | InChI=1S/C16H11ClN2O6S/c17-8-6-12(16(22)14(7-8)26(23,24)25)19-18-11-5-4-9-10(15(11)21)2-1-3-13(9)20/h1-7,20-22H,(H,23,24,25)/b19-18+ |
Properties
LogBCF: Fish bioconcentration factor as logBCF
| Value | Source or prediction |
|---|---|
| 0.58 |
experimental value |
| 0.7830 |
Tab2: Multilinear model for diverse chemicals (Training set) |
| 0.7830 |
Tab3: Multilinear model for diverse chemicals (Tab3*, statistical outliers (Tab4) removed) (Training set) |