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: | 71 | |
|---|---|---|
| Name: | nitrobenzene | |
| Description: | Molfile has been corrected for the nitro group(s). | |
| Labels: | Validation | |
| CAS: | 98-95-3 | |
| InChi Code: | InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H |
Properties
PBT_Index: PBT Index i
| Value | Source or prediction |
|---|---|
| -0.63 |
experimental value |
| -0.1 |
Eq1: Full model (Training set) |
| -0.151 |
Eq2: Split model (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID3020964 | US EPA CompTox Dashboard |