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: | 82 | |
|---|---|---|
| Name: | 2-Butoxy-2-oxoethyl butyl phthalate | |
| Description: | ||
| Labels: | Training | |
| CAS: | 85-70-1 | |
| InChi Code: | InChI=1/C18H24O6/c1-3-5-11-22-16(19)13-24-18(21)15-10-8-7-9-14(15)17(20)23-12-6-4-2/h7-10H,3-6,11-13H2,1-2H3 |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 3.7 |
experimental value |
| 2.88 |
Eq1: Best externally predictive model (Training set) |
| 2.97 |
Eq2: Full model, including all data (Training set) |
| 3.37 |
Tab2-9: Correlation with logKow (Training set) |
| 3.6 |
Tab2-10: Correlation with logSw (Training set) |
| 3.19 |
Tab2-11: logKow and aromaticity (Training set) |
| 3.45 |
Tab2-12: logSw and aromaticity (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID7023938 | US EPA CompTox Dashboard |