Gramatica, P.; Cassani, S.; Chirico, N. QSARINS-chem: Insubria datasets and new QSAR/QSPR models for environmental pollutants in QSARINS. J. Comput. Chem. 2014, 35, 1036–1044.
Compound
| ID: | 548 | |
|---|---|---|
| Name: | 1,4-dioxane | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: 1,4-Dioxane | |
| Labels: | ||
| CAS: | 123-91-1 | |
| InChi Code: | InChI=1S/C4H8O2/c1-2-6-4-3-5-1/h1-4H2 |
Properties
M1.pLC50: 96-h Fathead minnow toxicity as log(1/LC50) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 0.93 |
experimental value |
| 1.8519 |
Tab2.Model_1: P. promelas LC50 (Training set) |
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 1.23 |
experimental value |
| 1.0847 |
Tab2.Model_2: logKoc (Training set) |
M3.GHLI: Global half-life index i
| Value | Source or prediction |
|---|---|
| -0.57294 |
experimental value |
| -0.9419 |
Tab2.Model_3: Global half-life index (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID4020533 | US EPA CompTox Dashboard |