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: | p439 | |
|---|---|---|
| Name: | 1,1-bis(tert-butyldioxy)-3,3,5-trimethyl cyclohexane | |
| Description: | ||
| Labels: | Validation, 1 | |
| CAS: | 6731-36-8 | |
| InChi Code: | InChI=1S/C17H34O4/c1-13-10-16(8,9)12-17(11-13,20-18-14(2,3)4)21-19-15(5,6)7/h13H,10-12H2,1-9H3 |
Properties
LogBCF: Fish bioconcentration factor as logBCF
| Value | Source or prediction |
|---|---|
| 3.96 |
experimental value |
| 2.0049 |
Tab2: Multilinear model for diverse chemicals (External validation set 1) |