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: | 83 | |
|---|---|---|
| Name: | 4-chloroaniline | |
| Description: | Original non-IUPAC name was: benzenamine, 4-chloro- | |
| Labels: | Training | |
| CAS: | 106-47-8 | |
| InChi Code: | InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2 |
Properties
PBT_Index: PBT Index i
| Value | Source or prediction |
|---|---|
| -0.98 |
experimental value |
| -0.367 |
Eq1: Full model (Training set) |
| -0.4 |
Eq2: Split model (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID9020295 | US EPA CompTox Dashboard |