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: | 755 | |
|---|---|---|
| Name: | 1,2-dioctyl benzene-1,2-dicarboxylate | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: bis(n-octyl) Phthalate | |
| Labels: | ||
| CAS: | 117-84-0 | |
| InChi Code: | InChI=1S/C24H38O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3 |
Properties
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 4.38 |
experimental value |
| 4.0326 |
Tab2.Model_2: logKoc (Training set) |
M7.pEC50: Daphnia toxicity as log(1/LC50) [-log(mmol/L)]
| Value | Source or prediction |
|---|---|
| 2.34 |
experimental value |
| 2.6863 |
Tab2.Model_7: Esters D. magna EC50 (Training set) |