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: | 21 | |
|---|---|---|
| Name: | 4-Dimethylaminoazobenzene | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 60-11-7 | |
| InChi Code: | InChI=1/C14H15N3/c1-17(2)14-10-8-13(9-11-14)16-15-12-6-4-3-5-7-12/h3-11H,1-2H3 |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 3.9 |
experimental value |
| 3.77 |
Eq1: Best externally predictive model (Validation set) |
| 3.79 |
Eq2: Full model, including all data (Training set) |
| 3.64 |
Tab2-9: Correlation with logKow (Validation set) |
| 4.13 |
Tab2-10: Correlation with logSw (Validation set) |
| 3.78 |
Tab2-11: logKow and aromaticity (Validation set) |
| 4.2 |
Tab2-12: logSw and aromaticity (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID5020491 | US EPA CompTox Dashboard |