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: | 165 | |
|---|---|---|
| Name: | 1,3,5-Triethylbenzene | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 102-25-0 | |
| InChi Code: | InChI=1/C12H18/c1-4-10-7-11(5-2)9-12(6-3)8-10/h7-9H,4-6H2,1-3H3 |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 4.1 |
experimental value |
| 3.57 |
Eq1: Best externally predictive model (Validation set) |
| 3.5 |
Eq2: Full model, including all data (Training set) |
| 3.97 |
Tab2-9: Correlation with logKow (Validation set) |
| 4.8 |
Tab2-10: Correlation with logSw (Validation set) |
| 3.96 |
Tab2-11: logKow and aromaticity (Validation set) |
| 4.74 |
Tab2-12: logSw and aromaticity (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID9027867 | US EPA CompTox Dashboard |