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: | 324 | |
|---|---|---|
| Name: | 2-Chloroacetanilide | |
| Description: | Compounds 310 and 324 had names and CAS numbers swapped. Due to the logKoc values being equal, we have changed the names to match CAS numbers along with the InChI codes. | |
| Labels: | Validation | |
| CAS: | 587-65-5 | |
| InChi Code: | InChI=1/C8H8ClNO/c9-6-8(11)10-7-4-2-1-3-5-7/h1-5H,6H2,(H,10,11)/f/h10H |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 1.6 |
experimental value |
| 2.02 |
Eq1: Best externally predictive model (Validation set) |
| 2.11 |
Eq2: Full model, including all data (Training set) |
| 1.82 |
Tab2-9: Correlation with logKow (Validation set) |
| 1.91 |
Tab2-10: Correlation with logSw (Validation set) |
| 1.97 |
Tab2-11: logKow and aromaticity (Validation set) |
| 2.02 |
Tab2-12: logSw and aromaticity (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID3041409 | US EPA CompTox Dashboard |