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: | 75 | |
|---|---|---|
| Name: | Di-n-hexyl phthalate | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 84-75-3 | |
| InChi Code: | InChI=1/C20H30O4/c1-3-5-7-11-15-23-19(21)17-13-9-10-14-18(17)20(22)24-16-12-8-6-4-2/h9-10,13-14H,3-8,11-12,15-16H2,1-2H3 |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 4.7 |
experimental value |
| 3.45 |
Eq1: Best externally predictive model (Validation set) |
| 3.43 |
Eq2: Full model, including all data (Training set) |
| 5 |
Tab2-9: Correlation with logKow (Validation set) |
| 4.12 |
Tab2-10: Correlation with logSw (Validation set) |
| 4.73 |
Tab2-11: logKow and aromaticity (Validation set) |
| 3.95 |
Tab2-12: logSw and aromaticity (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID6025068 | US EPA CompTox Dashboard |