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: | 61 | |
|---|---|---|
| Name: | 2-chloroaniline | |
| Description: | Original non-IUPAC name was: benzenamine, 2-chloro- | |
| Labels: | Validation | |
| CAS: | 95-51-2 | |
| InChi Code: | InChI=1S/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2 |
Properties
PBT_Index: PBT Index i
| Value | Source or prediction |
|---|---|
| -0.19 |
experimental value |
| -0.368 |
Eq1: Full model (Training set) |
| -0.403 |
Eq2: Split model (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID2021810 | US EPA CompTox Dashboard |