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: | 359 | |
|---|---|---|
| Name: | 2,4-dibutylbenzene-1,3-dicarboxylic acid | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Di-n-butylisophthalate | |
| Labels: | ||
| CAS: | 10-06-0 | |
| InChi Code: | InChI=1S/C16H22O4/c1-3-5-7-11-9-10-13(15(17)18)12(8-6-4-2)14(11)16(19)20/h9-10H,3-8H2,1-2H3,(H,17,18)(H,19,20) |
Properties
M6.pLC50: Fathead minnow toxicity as log(1/LC50) [-log(mmol/L)]
| Value | Source or prediction |
|---|---|
| 2.6 |
experimental value |
| 2.5279 |
Tab2.Model_6: Esters P. promelas LC50 (Training set) |