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: | 54 | |
|---|---|---|
| Name: | 4-amino-3,5,6-trichloropyridine-2-carboxylic acid | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Picloram | |
| Labels: | ||
| CAS: | 1918-02-1 | |
| InChi Code: | InChI=1S/C6H3Cl3N2O2/c7-1-3(10)2(8)5(9)11-4(1)6(12)13/h(H2,10,11)(H,12,13) |
Properties
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 1.27 |
experimental value |
| 1.8424 |
Tab2.Model_2: logKoc (Training set) |
M21.pEC50: 72-h Algal toxicity as log(1/EC50) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 3.6 |
experimental value |
| 3.5068 |
Tab2.Model_21: (B)TAZ P. subcapitata EC50 (Training set) |
M22.pEC50: Daphnia toxicity as log(1/EC50) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 3.74 |
experimental value |
| 3.8522 |
Tab2.Model_22: (B)TAZ D.magna EC50 (Training set) |
M23.pLC50: 96-h Rainbow trout toxicity as log(1/LC50) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 4.44 |
experimental value |
| 3.5757 |
Tab2.Model_23: (B)TAZ O. mykiss LC50 (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID1021160 | US EPA CompTox Dashboard |