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: | 582 | |
|---|---|---|
| Name: | 2,2',3,4,5'-Pentachlorobiphenyl | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 38380-02-8 | |
| InChi Code: | InChI=1/C12H5Cl5/c13-6-1-3-9(14)8(5-6)7-2-4-10(15)12(17)11(7)16/h1-5H |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 4.7 |
experimental value |
| 4.74 |
Eq1: Best externally predictive model (Validation set) |
| 4.72 |
Eq2: Full model, including all data (Training set) |
| 4.75 |
Tab2-9: Correlation with logKow (Validation set) |
| 4.62 |
Tab2-10: Correlation with logSw (Validation set) |
| 4.82 |
Tab2-11: logKow and aromaticity (Validation set) |
| 4.67 |
Tab2-12: logSw and aromaticity (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID6073497 | US EPA CompTox Dashboard |