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: | 352 | |
|---|---|---|
| Name: | 1,3-diethyl propanedioate | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Diethylmalonate | |
| Labels: | ||
| CAS: | 105-53-3 | |
| InChi Code: | InChI=1S/C7H12O4/c1-3-10-6(8)5-7(9)11-4-2/h3-5H2,1-2H3 |
Properties
M6.pLC50: Fathead minnow toxicity as log(1/LC50) [-log(mmol/L)]
| Value | Source or prediction |
|---|---|
| 1.03 |
experimental value |
| 0.5618 |
Tab2.Model_6: Esters P. promelas LC50 (Training set) |
M7.pEC50: Daphnia toxicity as log(1/LC50) [-log(mmol/L)]
| Value | Source or prediction |
|---|---|
| -0.1 |
experimental value |
| -0.2445 |
Tab2.Model_7: Esters D. magna EC50 (Training set) |