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: | 217 | |
|---|---|---|
| Name: | bis(n-octyl) Phthalate | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 117-84-0 | |
| InChi Code: | InChI=1/C24H38O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3 |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 4.4 |
experimental value |
| 4.09 |
Eq1: Best externally predictive model (Validation set) |
| 4.05 |
Eq2: Full model, including all data (Training set) |
| 5.82 |
Tab2-9: Correlation with logKow (Validation set) |
| 4.72 |
Tab2-10: Correlation with logSw (Validation set) |
| 5.47 |
Tab2-11: logKow and aromaticity (Validation set) |
| 4.5 |
Tab2-12: logSw and aromaticity (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID1021956 | US EPA CompTox Dashboard |