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: | 135 | |
|---|---|---|
| Name: | 1,2-Dibromo-3-chloropropane | |
| Description: | ||
| Labels: | Training | |
| CAS: | 96-12-8 | |
| InChi Code: | InChI=1/C3H5Br2Cl/c4-1-3(5)2-6/h3H,1-2H2 |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 2 |
experimental value |
| 1.93 |
Eq1: Best externally predictive model (Training set) |
| 2.04 |
Eq2: Full model, including all data (Training set) |
| 2.65 |
Tab2-9: Correlation with logKow (Training set) |
| 2.08 |
Tab2-10: Correlation with logSw (Training set) |
| 2.33 |
Tab2-11: logKow and aromaticity (Training set) |
| 1.86 |
Tab2-12: logSw and aromaticity (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID3020413 | US EPA CompTox Dashboard |