Gramatica, P.; Chirico, N.; Papa, E.; Cassani, S.; Kovarich, S. QSARINS: A new software for the development, analysis, and validation of QSAR MLR models. Journal of Computational Chemistry 2013, 34, 2121–2132.
Compound
| ID: | 87 | |
|---|---|---|
| Name: | 2-propenenitrile | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 107-13-1 | |
| InChi Code: | InChI=1S/C3H3N/c1-2-3-4/h2H,1H2 |
Properties
PBT_Index: PBT Index i
| Value | Source or prediction |
|---|---|
| -0.87 |
experimental value |
| -1.11 |
Eq1: Full model (Training set) |
| -1.116 |
Eq2: Split model (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID5020029 | US EPA CompTox Dashboard |