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: | 411 | |
|---|---|---|
| Name: | Ipazine | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 1912-25-0 | |
| InChi Code: | InChI=1/C10H18ClN5/c1-5-16(6-2)10-14-8(11)13-9(15-10)12-7(3)4/h7H,5-6H2,1-4H3,(H,12,13,14,15)/f/h12H |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 3.1 |
experimental value |
| 2.68 |
Eq1: Best externally predictive model (Validation set) |
| 2.76 |
Eq2: Full model, including all data (Training set) |
| 2.59 |
Tab2-9: Correlation with logKow (Validation set) |
| 2.9 |
Tab2-10: Correlation with logSw (Validation set) |
| 2.56 |
Tab2-11: logKow and aromaticity (Validation set) |
| 2.86 |
Tab2-12: logSw and aromaticity (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID8042056 | US EPA CompTox Dashboard |