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: | 448 | |
|---|---|---|
| Name: | Xylylcarb | |
| Description: | was: Xylicarb, SciFinder: Xylylcarb, Phenol, 3,4-dimethyl-, 1-(N-methylcarbamate) | |
| Labels: | Validation | |
| CAS: | 2425-10-7 | |
| InChi Code: | InChI=1/C10H13NO2/c1-7-4-5-9(6-8(7)2)13-10(12)11-3/h4-6H,1-3H3,(H,11,12)/f/h11H |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 1.7 |
experimental value |
| 2.01 |
Eq1: Best externally predictive model (Validation set) |
| 2.08 |
Eq2: Full model, including all data (Training set) |
| 2.1 |
Tab2-9: Correlation with logKow (Validation set) |
| 2.26 |
Tab2-10: Correlation with logSw (Validation set) |
| 2.17 |
Tab2-11: logKow and aromaticity (Validation set) |
| 2.3 |
Tab2-12: logSw and aromaticity (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID3058032 | US EPA CompTox Dashboard |