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: | 364 | |
|---|---|---|
| Name: | 1,6-dibutyl hexanedioate | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Dibutyl adipate | |
| Labels: | ||
| CAS: | 105-99-7 | |
| InChi Code: | InChI=1S/C14H26O4/c1-3-5-11-17-13(15)9-7-8-10-14(16)18-12-6-4-2/h3-12H2,1-2H3 |
Properties
M1.pLC50: 96-h Fathead minnow toxicity as log(1/LC50) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 4.85 |
experimental value |
| 5.3895 |
Tab2.Model_1: P. promelas LC50 (Training set) |
M6.pLC50: Fathead minnow toxicity as log(1/LC50) [-log(mmol/L)]
| Value | Source or prediction |
|---|---|
| 1.85 |
experimental value |
| 2.1616 |
Tab2.Model_6: Esters P. promelas LC50 (Training set) |
M7.pEC50: Daphnia toxicity as log(1/LC50) [-log(mmol/L)]
| Value | Source or prediction |
|---|---|
| 1.33 |
experimental value |
| 1.1078 |
Tab2.Model_7: Esters D. magna EC50 (Training set) |