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: | 620 | |
|---|---|---|
| Name: | Tralomethrin | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 66841-25-6 | |
| InChi Code: | InChI=1/C22H19Br4NO3/c1-21(2)17(19(23)22(24,25)26)18(21)20(28)30-16(12-27)13-7-6-10-15(11-13)29-14-8-4-3-5-9-14/h3-11,16-19H,1-2H3/t16-,17-,18+,19?/m1/s1 |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 5 |
experimental value |
| 4.69 |
Eq1: Best externally predictive model (Validation set) |
| 4.69 |
Eq2: Full model, including all data (Training set) |
| 5.48 |
Tab2-9: Correlation with logKow (Validation set) |
| 4.39 |
Tab2-10: Correlation with logSw (Validation set) |
| 5.28 |
Tab2-11: logKow and aromaticity (Validation set) |
| 4.28 |
Tab2-12: logSw and aromaticity (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID0024343 | US EPA CompTox Dashboard |