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: | 442 | |
|---|---|---|
| Name: | Triallate | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 2303-17-5 | |
| InChi Code: | InChI=1/C10H16Cl3NOS/c1-6(2)14(7(3)4)10(15)16-5-8(11)9(12)13/h6-7H,5H2,1-4H3 |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 3.4 |
experimental value |
| 2.87 |
Eq1: Best externally predictive model (Validation set) |
| 2.9 |
Eq2: Full model, including all data (Training set) |
| 3.61 |
Tab2-9: Correlation with logKow (Validation set) |
| 3.45 |
Tab2-10: Correlation with logSw (Validation set) |
| 3.23 |
Tab2-11: logKow and aromaticity (Validation set) |
| 3.17 |
Tab2-12: logSw and aromaticity (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID5024344 | US EPA CompTox Dashboard |