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: | 68 | |
|---|---|---|
| Name: | 1-Amino-2-methyl-9,10-Anthracenedione | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 82-28-0 | |
| InChi Code: | InChI=1/C15H11NO2/c1-8-6-7-11-12(13(8)16)15(18)10-5-3-2-4-9(10)14(11)17/h2-7H,16H2,1H3 |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 3.9 |
experimental value |
| 2.82 |
Eq1: Best externally predictive model (Validation set) |
| 2.85 |
Eq2: Full model, including all data (Training set) |
| 3.33 |
Tab2-9: Correlation with logKow (Validation set) |
| 4.05 |
Tab2-10: Correlation with logSw (Validation set) |
| 3.43 |
Tab2-11: logKow and aromaticity (Validation set) |
| 4.08 |
Tab2-12: logSw and aromaticity (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID7020057 | US EPA CompTox Dashboard |