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: | 72 | |
|---|---|---|
| Name: | 1-methyl-4-nitrobenzene | |
| Description: | Molfile has been corrected for the nitro group(s). | |
| Labels: | Validation | |
| CAS: | 99-99-0 | |
| InChi Code: | InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3 |
Properties
PBT_Index: PBT Index i
| Value | Source or prediction |
|---|---|
| -0.5 |
experimental value |
| -0.107 |
Eq1: Full model (Training set) |
| -0.161 |
Eq2: Split model (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID5023792 | US EPA CompTox Dashboard |