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: | 127 | |
|---|---|---|
| Name: | 1-methyl-2,4-dinitrobenzene | |
| Description: | Molfile has been corrected for the nitro group(s). | |
| Labels: | Training | |
| CAS: | 121-14-2 | |
| InChi Code: | InChI=1S/C7H6N2O4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4H,1H3 |
Properties
PBT_Index: PBT Index i
| Value | Source or prediction |
|---|---|
| -0.35 |
experimental value |
| 0.097 |
Eq1: Full model (Training set) |
| 0.036 |
Eq2: Split model (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID0020529 | US EPA CompTox Dashboard |