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: | 1937 | |
|---|---|---|
| Name: | 1,5-diethyl 2,2,3,3,4,4-hexafluoropentanedioate | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Diethyl hexafluoroglutarate | |
| Labels: | ||
| CAS: | 424-40-8 | |
| InChi Code: | InChI=1S/C9H10F6O4/c1-3-18-5(16)7(10,11)9(14,15)8(12,13)6(17)19-4-2/h3-4H2,1-2H3 |
Properties
M13.pLC50: Acute inhalation toxicity in rat as log(1/LC50) [-log(mmol/m^3)] i
| Value | Source or prediction |
|---|---|
| 5.3576 |
experimental value |
| 5.6396 |
Tab2.Model_13: PFC inal. rat LC50 (Training set) |
M14.pLD50: Acute oral toxicity in rat as log(1/LD50) [-log(mmol/kg)] i
| Value | Source or prediction |
|---|---|
| 1.773 |
experimental value |
| 1.9286 |
Tab2.Model_14: PFC oral rat LD50 (Training set) |