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: | 59 | |
|---|---|---|
| Name: | Heptachlor | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 76-44-8 | |
| InChi Code: | InChI=1/C10H5Cl7/c11-4-2-1-3-5(4)9(15)7(13)6(12)8(3,14)10(9,16)17/h1-5H |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 4 |
experimental value |
| 4.62 |
Eq1: Best externally predictive model (Validation set) |
| 4.62 |
Eq2: Full model, including all data (Training set) |
| 4.19 |
Tab2-9: Correlation with logKow (Validation set) |
| 4.19 |
Tab2-10: Correlation with logSw (Validation set) |
| 3.77 |
Tab2-11: logKow and aromaticity (Validation set) |
| 3.87 |
Tab2-12: logSw and aromaticity (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID3020679 | US EPA CompTox Dashboard |