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: | 191 | |
|---|---|---|
| Name: | 3-Methylaniline | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 108-44-1 | |
| InChi Code: | InChI=1/C7H9N/c1-6-3-2-4-7(8)5-6/h2-5H,8H2,1H3 |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 1.7 |
experimental value |
| 1.98 |
Eq1: Best externally predictive model (Validation set) |
| 2.03 |
Eq2: Full model, including all data (Training set) |
| 1.68 |
Tab2-9: Correlation with logKow (Validation set) |
| 1.48 |
Tab2-10: Correlation with logSw (Validation set) |
| 2 |
Tab2-11: logKow and aromaticity (Validation set) |
| 1.73 |
Tab2-12: logSw and aromaticity (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID1026792 | US EPA CompTox Dashboard |