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: | 252 | |
|---|---|---|
| Name: | Thiram | |
| Description: | ||
| Labels: | Training | |
| CAS: | 137-26-8 | |
| InChi Code: | InChI=1/C6H12N2S4/c1-7(2)5(9)11-12-6(10)8(3)4/h1-4H3 |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 2.8 |
experimental value |
| 2.94 |
Eq1: Best externally predictive model (Training set) |
| 3 |
Eq2: Full model, including all data (Training set) |
| 1.87 |
Tab2-9: Correlation with logKow (Training set) |
| 2.97 |
Tab2-10: Correlation with logSw (Training set) |
| 1.56 |
Tab2-11: logKow and aromaticity (Training set) |
| 2.7 |
Tab2-12: logSw and aromaticity (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID5021332 | US EPA CompTox Dashboard |