10967/177 - QDB Compounds

QsarDB Repository

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

ValueSource 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)]

ValueSource 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)]

ValueSource 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)]

ValueSource or prediction
4.44

experimental value

3.5757

Tab2.Model_23: (B)TAZ O. mykiss LC50 (Training set)

Links to External Resources