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: | 304 | |
|---|---|---|
| Name: | Auramine base | |
| Description: | was Auramine (corrected from SciFinder) | |
| Labels: | Training | |
| CAS: | 492-80-8 | |
| InChi Code: | InChI=1/C17H21N3/c1-19(2)15-9-5-13(6-10-15)17(18)14-7-11-16(12-8-14)20(3)4/h5-12,18H,1-4H3 |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 3.3 |
experimental value |
| 3.69 |
Eq1: Best externally predictive model (Training set) |
| 3.67 |
Eq2: Full model, including all data (Training set) |
| 2.65 |
Tab2-9: Correlation with logKow (Training set) |
| 1.54 |
Tab2-10: Correlation with logSw (Training set) |
| 2.77 |
Tab2-11: logKow and aromaticity (Training set) |
| 1.67 |
Tab2-12: logSw and aromaticity (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID7043821 | US EPA CompTox Dashboard |