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: | 155 | |
|---|---|---|
| Name: | N-methylaniline | |
| Description: | ||
| Labels: | Training | |
| CAS: | 100-61-8 | |
| InChi Code: | InChI=1/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3 |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 2.3 |
experimental value |
| 2.25 |
Eq1: Best externally predictive model (Training set) |
| 2.3 |
Eq2: Full model, including all data (Training set) |
| 1.83 |
Tab2-9: Correlation with logKow (Training set) |
| 1.7 |
Tab2-10: Correlation with logSw (Training set) |
| 2.14 |
Tab2-11: logKow and aromaticity (Training set) |
| 1.94 |
Tab2-12: logSw and aromaticity (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID9021841 | US EPA CompTox Dashboard |