Papa, E.; Gramatica, P. QSPR as a support for the EU REACH regulation and rational design of environmentally safer chemicals: PBT identification from molecular structure. Green Chem. 2010, 12, 836-843.
Compound
| ID: | 161 | |
|---|---|---|
| Name: | 1-methyl-2,4-dinitrobenzene | |
| Description: | ||
| 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 |
| 0.46 |
Eq1: Full Model (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID0020529 | US EPA CompTox Dashboard |