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: | 216 | |
|---|---|---|
| Name: | Di-2-ethylhexyl phthalate | |
| Description: | ||
| Labels: | Training | |
| CAS: | 117-81-7 | |
| InChi Code: | InChI=1/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3 |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 5 |
experimental value |
| 3.98 |
Eq1: Best externally predictive model (Training set) |
| 4.01 |
Eq2: Full model, including all data (Training set) |
| 5.46 |
Tab2-9: Correlation with logKow (Training set) |
| 4.07 |
Tab2-10: Correlation with logSw (Training set) |
| 5.11 |
Tab2-11: logKow and aromaticity (Training set) |
| 3.85 |
Tab2-12: logSw and aromaticity (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID5020607 | US EPA CompTox Dashboard |