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: | 485 | |
|---|---|---|
| Name: | Bis(2-ethylhexyl) terephthalate | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 6422-86-2 | |
| InChi Code: | InChI=1/C24H38O4/c1-5-9-11-19(7-3)17-27-23(25)21-13-15-22(16-14-21)24(26)28-18-20(8-4)12-10-6-2/h13-16,19-20H,5-12,17-18H2,1-4H3 |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 4.2 |
experimental value |
| 4.17 |
Eq1: Best externally predictive model (Validation set) |
| 4.13 |
Eq2: Full model, including all data (Training set) |
| 6 |
Tab2-9: Correlation with logKow (Validation set) |
| 3.45 |
Tab2-10: Correlation with logSw (Validation set) |
| 5.64 |
Tab2-11: logKow and aromaticity (Validation set) |
| 3.29 |
Tab2-12: logSw and aromaticity (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID7027625 | US EPA CompTox Dashboard |