Gramatica, P.; Giani, E.; Papa, E. Statistical external validation and consensus modeling: A QSPR case study for Koc prediction. J. Mol. Graph. Model. 2007, 25, 6, 755–766.
Compound
| ID: | 98 | |
|---|---|---|
| Name: | 4,4'-Bis(dimethylamino)benzophenone | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 90-94-8 | |
| InChi Code: | InChI=1/C17H20N2O/c1-18(2)15-9-5-13(6-10-15)17(20)14-7-11-16(12-8-14)19(3)4/h5-12H,1-4H3 |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 2.2 |
experimental value |
| 3.07 |
Eq1: Best externally predictive model (Validation set) |
| 3.08 |
Eq2: Full model, including all data (Training set) |
| 3.2 |
Tab2-9: Correlation with logKow (Validation set) |
| 2.35 |
Tab2-10: Correlation with logSw (Validation set) |
| 3.29 |
Tab2-11: logKow and aromaticity (Validation set) |
| 2.45 |
Tab2-12: logSw and aromaticity (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID2020894 | US EPA CompTox Dashboard |