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: | 522 | |
|---|---|---|
| Name: | Methyl N-(3,4-dichlorophenyl)carbamate | |
| Description: | Name and CAS did not match. CAS changed, CAS in original table: 18315-50-9 | |
| Labels: | Validation | |
| CAS: | 1918-18-9 | |
| InChi Code: | InChI=1/C8H7Cl2NO2/c1-13-8(12)11-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H,11,12)/f/h11H |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 2.7 |
experimental value |
| 2.31 |
Eq1: Best externally predictive model (Validation set) |
| 2.42 |
Eq2: Full model, including all data (Training set) |
| 3 |
Tab2-9: Correlation with logKow (Validation set) |
| 2.6 |
Tab2-10: Correlation with logSw (Validation set) |
| 3.01 |
Tab2-11: logKow and aromaticity (Validation set) |
| 2.62 |
Tab2-12: logSw and aromaticity (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID7042437 | US EPA CompTox Dashboard |