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: | 318 | |
|---|---|---|
| Name: | Methyl Isothiocyanate | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 556-61-6 | |
| InChi Code: | InChI=1/C2H3NS/c1-3-2-4/h1H3 |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 1 |
experimental value |
| 1.16 |
Eq1: Best externally predictive model (Validation set) |
| 1.35 |
Eq2: Full model, including all data (Training set) |
| 1.39 |
Tab2-9: Correlation with logKow (Validation set) |
| 1.64 |
Tab2-10: Correlation with logSw (Validation set) |
| 1.14 |
Tab2-11: logKow and aromaticity (Validation set) |
| 1.45 |
Tab2-12: logSw and aromaticity (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID2027204 | US EPA CompTox Dashboard |