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: | 3 | |
|---|---|---|
| Name: | parathion | |
| Description: | Molfile has been corrected for the nitro group(s). | |
| Labels: | Validation | |
| CAS: | 56-38-2 | |
| InChi Code: | InChI=1S/C10H14NO5PS/c1-3-14-17(18,15-4-2)16-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3 |
Properties
PBT_Index: PBT Index i
| Value | Source or prediction |
|---|---|
| 0.53 |
experimental value |
| 0.09 |
Eq1: Full model (Training set) |
| 0.025 |
Eq2: Split model (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID7021100 | US EPA CompTox Dashboard |