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: | 211 | |
|---|---|---|
| Name: | Endosulfan | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 115-29-7 | |
| InChi Code: | InChI=1/C9H6Cl6O3S/c10-5-6(11)8(13)4-2-18-19(16)17-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2 |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 4.1 |
experimental value |
| 3.64 |
Eq1: Best externally predictive model (Validation set) |
| 3.72 |
Eq2: Full model, including all data (Training set) |
| 3.18 |
Tab2-9: Correlation with logKow (Validation set) |
| 3.97 |
Tab2-10: Correlation with logSw (Validation set) |
| 2.82 |
Tab2-11: logKow and aromaticity (Validation set) |
| 3.67 |
Tab2-12: logSw and aromaticity (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID1020560 | US EPA CompTox Dashboard |