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: | 47 | |
|---|---|---|
| Name: | 2-nitrophenol | |
| Description: | Molfile has been corrected for the nitro group(s). | |
| Labels: | Validation | |
| CAS: | 88-75-5 | |
| InChi Code: | InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H |
Properties
PBT_Index: PBT Index i
| Value | Source or prediction |
|---|---|
| -0.59 |
experimental value |
| -0.494 |
Eq1: Full model (Training set) |
| -0.566 |
Eq2: Split model (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID1021790 | US EPA CompTox Dashboard |