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: | 73 | |
|---|---|---|
| Name: | 4-nitrophenol | |
| Description: | Molfile has been corrected for the nitro group(s). | |
| Labels: | Validation | |
| CAS: | 100-02-7 | |
| InChi Code: | InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H |
Properties
PBT_Index: PBT Index i
| Value | Source or prediction |
|---|---|
| -0.81 |
experimental value |
| -0.492 |
Eq1: Full model (Training set) |
| -0.563 |
Eq2: Split model (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID0021834 | US EPA CompTox Dashboard |