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: | 166 | |
|---|---|---|
| Name: | diallate | |
| Description: | ||
| Labels: | Training | |
| CAS: | 2303-16-4 | |
| InChi Code: | InChI=1S/C10H17Cl2NOS/c1-7(2)13(8(3)4)10(14)15-6-9(12)5-11/h5,7-8H,6H2,1-4H3/b9-5- |
Properties
PBT_Index: PBT Index i
| Value | Source or prediction |
|---|---|
| 0.39 |
experimental value |
| -0.028 |
Eq1: Full model (Training set) |
| -0.113 |
Eq2: Split model (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID2020391 | US EPA CompTox Dashboard |