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: | 73 | |
|---|---|---|
| Name: | Diisobutyl phthalate | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 84-69-5 | |
| InChi Code: | InChI=1/C16H22O4/c1-11(2)9-19-15(17)13-7-5-6-8-14(13)16(18)20-10-12(3)4/h5-8,11-12H,9-10H2,1-4H3 |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 3.1 |
experimental value |
| 2.81 |
Eq1: Best externally predictive model (Validation set) |
| 2.83 |
Eq2: Full model, including all data (Training set) |
| 3.35 |
Tab2-9: Correlation with logKow (Validation set) |
| 3.35 |
Tab2-10: Correlation with logSw (Validation set) |
| 3.22 |
Tab2-11: logKow and aromaticity (Validation set) |
| 3.24 |
Tab2-12: logSw and aromaticity (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID9022522 | US EPA CompTox Dashboard |