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: | 362 | |
|---|---|---|
| Name: | 1,2-dibutyl benzene-1,2-dicarboxylate | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Di-n-butyl-ortho-phthalate | |
| Labels: | ||
| CAS: | 84-74-2 | |
| InChi Code: | InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 |
Properties
M1.pLC50: 96-h Fathead minnow toxicity as log(1/LC50) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 5.45 |
experimental value |
| 5.8197 |
Tab2.Model_1: P. promelas LC50 (Training set) |
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 3.14 |
experimental value |
| 2.6394 |
Tab2.Model_2: logKoc (Training set) |
M3.GHLI: Global half-life index i
| Value | Source or prediction |
|---|---|
| -0.57294 |
experimental value |
| -0.7139 |
Tab2.Model_3: Global half-life index (Training set) |
M5.logHLn: Biotransformation half-lives in fish
| Value | Source or prediction |
|---|---|
| -0.404174539 |
experimental value |
| -0.5211 |
Tab2.Model_5: Metab. biotransf. fish (Training set) |
M6.pLC50: Fathead minnow toxicity as log(1/LC50) [-log(mmol/L)]
| Value | Source or prediction |
|---|---|
| 2.49 |
experimental value |
| 2.2671 |
Tab2.Model_6: Esters P. promelas LC50 (Training set) |
M7.pEC50: Daphnia toxicity as log(1/LC50) [-log(mmol/L)]
| Value | Source or prediction |
|---|---|
| 1.91 |
experimental value |
| 1.197 |
Tab2.Model_7: Esters D. magna EC50 (Training set) |