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: | 160 | |
|---|---|---|
| Name: | 4,4'-Methylenebis(N,N-Dimethylaniline) | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 101-61-1 | |
| InChi Code: | InChI=1/C17H22N2/c1-18(2)16-9-5-14(6-10-16)13-15-7-11-17(12-8-15)19(3)4/h5-12H,13H2,1-4H3 |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 4 |
experimental value |
| 4.72 |
Eq1: Best externally predictive model (Validation set) |
| 4.69 |
Eq2: Full model, including all data (Training set) |
| 3.51 |
Tab2-9: Correlation with logKow (Validation set) |
| 3.44 |
Tab2-10: Correlation with logSw (Validation set) |
| 3.61 |
Tab2-11: logKow and aromaticity (Validation set) |
| 3.51 |
Tab2-12: logSw and aromaticity (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID5020869 | US EPA CompTox Dashboard |