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: | 420 | |
|---|---|---|
| Name: | Methyl N-phenylcarbamate | |
| Description: | Name and CAS do not match. CAS changed. CAS in original table: 1943-79-9. | |
| Labels: | Validation | |
| CAS: | 2603-10-3 | |
| InChi Code: | InChI=1/C8H9NO2/c1-11-8(10)9-7-5-3-2-4-6-7/h2-6H,1H3,(H,9,10)/f/h9H |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 1.7 |
experimental value |
| 1.65 |
Eq1: Best externally predictive model (Validation set) |
| 1.75 |
Eq2: Full model, including all data (Training set) |
| 1.9 |
Tab2-9: Correlation with logKow (Validation set) |
| 1.67 |
Tab2-10: Correlation with logSw (Validation set) |
| 2.04 |
Tab2-11: logKow and aromaticity (Validation set) |
| 1.8 |
Tab2-12: logSw and aromaticity (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID00180674 | US EPA CompTox Dashboard |