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: | 402 | |
|---|---|---|
| Name: | Pyrazon | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 1698-60-8 | |
| InChi Code: | InChI=1/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2 |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 2.1 |
experimental value |
| 2.16 |
Eq1: Best externally predictive model (Validation set) |
| 2.28 |
Eq2: Full model, including all data (Training set) |
| 1.83 |
Tab2-9: Correlation with logKow (Validation set) |
| 2.35 |
Tab2-10: Correlation with logSw (Validation set) |
| 1.85 |
Tab2-11: logKow and aromaticity (Validation set) |
| 2.34 |
Tab2-12: logSw and aromaticity (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID3034872 | US EPA CompTox Dashboard |