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: | 250 | |
|---|---|---|
| Name: | Chloramben | |
| Description: | Name corrected according to CAS, was Chlorambed | |
| Labels: | Validation | |
| CAS: | 133-90-4 | |
| InChi Code: | InChI=1/C7H5Cl2NO2/c8-3-1-4(7(11)12)6(9)5(10)2-3/h1-2H,10H2,(H,11,12)/f/h11H |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 1.4 |
experimental value |
| 2.2 |
Eq1: Best externally predictive model (Validation set) |
| 2.34 |
Eq2: Full model, including all data (Training set) |
| 1.99 |
Tab2-9: Correlation with logKow (Validation set) |
| 2.21 |
Tab2-10: Correlation with logSw (Validation set) |
| 2.09 |
Tab2-11: logKow and aromaticity (Validation set) |
| 2.28 |
Tab2-12: logSw and aromaticity (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID2020262 | US EPA CompTox Dashboard |