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: | 56 | |
|---|---|---|
| Name: | 4-(2,4-dichlorophenoxy)butyric acid | |
| Description: | Name changed according to cas and mol-file (was: 2,4-dichlorophenoxybutyric acid) | |
| Labels: | Validation | |
| CAS: | 94-82-6 | |
| InChi Code: | InChI=1S/C10H10Cl2O3/c11-7-3-4-9(8(12)6-7)15-5-1-2-10(13)14/h3-4,6H,1-2,5H2,(H,13,14) |
Properties
PBT_Index: PBT Index i
| Value | Source or prediction |
|---|---|
| 0.66 |
experimental value |
| 0.777 |
Eq1: Full model (Training set) |
| 0.72 |
Eq2: Split model (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID7024035 | US EPA CompTox Dashboard |