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: | 473 | |
|---|---|---|
| Name: | Methyl N-(3-chlorophenyl)carbamate | |
| Description: | Name and CAS do not match. CAS changed. CAS in original table: 4090-00-0. | |
| Labels: | Validation | |
| CAS: | 2150-88-1 | |
| InChi Code: | InChI=1/C8H8ClNO2/c1-12-8(11)10-7-4-2-3-6(9)5-7/h2-5H,1H3,(H,10,11)/f/h10H |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 2.2 |
experimental value |
| 2 |
Eq1: Best externally predictive model (Validation set) |
| 2.11 |
Eq2: Full model, including all data (Training set) |
| 2.41 |
Tab2-9: Correlation with logKow (Validation set) |
| 2.14 |
Tab2-10: Correlation with logSw (Validation set) |
| 2.49 |
Tab2-11: logKow and aromaticity (Validation set) |
| 2.21 |
Tab2-12: logSw and aromaticity (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID40175842 | US EPA CompTox Dashboard |