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: | 126 | |
|---|---|---|
| Name: | 2-Chlorotoluene | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 95-49-8 | |
| InChi Code: | InChI=1/C7H7Cl/c1-6-4-2-3-5-7(6)8/h2-5H,1H3 |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 2.6 |
experimental value |
| 2.34 |
Eq1: Best externally predictive model (Validation set) |
| 2.38 |
Eq2: Full model, including all data (Training set) |
| 2.93 |
Tab2-9: Correlation with logKow (Validation set) |
| 2.36 |
Tab2-10: Correlation with logSw (Validation set) |
| 3.17 |
Tab2-11: logKow and aromaticity (Validation set) |
| 2.57 |
Tab2-12: logSw and aromaticity (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID8023977 | US EPA CompTox Dashboard |