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: | 453 | |
|---|---|---|
| Name: | 6-Aminochrysene | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 2642-98-0 | |
| InChi Code: | InChI=1/C18H13N/c19-18-11-17-13-6-2-1-5-12(13)9-10-15(17)14-7-3-4-8-16(14)18/h1-11H,19H2 |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 5.2 |
experimental value |
| 4.56 |
Eq1: Best externally predictive model (Validation set) |
| 4.51 |
Eq2: Full model, including all data (Training set) |
| 3.89 |
Tab2-9: Correlation with logKow (Validation set) |
| 4.23 |
Tab2-10: Correlation with logSw (Validation set) |
| 4.24 |
Tab2-11: logKow and aromaticity (Validation set) |
| 4.46 |
Tab2-12: logSw and aromaticity (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID70181017 | US EPA CompTox Dashboard |