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: | 300 | |
|---|---|---|
| Name: | 4-chloro-2-[(5-chloro-2-hydroxyphenyl)methyl]phenol | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: 2,2'-Methylenebis(4-chlorophenol) | |
| Labels: | ||
| CAS: | 97-23-4 | |
| InChi Code: | InChI=1S/C13H10Cl2O2/c14-10-1-3-12(16)8(6-10)5-9-7-11(15)2-4-13(9)17/h1-4,6-7,16-17H,5H2 |
Properties
M1.pLC50: 96-h Fathead minnow toxicity as log(1/LC50) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 5.94 |
experimental value |
| 5.7886 |
Tab2.Model_1: P. promelas LC50 (Training set) |
M4.logRBA: Estrogen receptor relative binding affinity as log(RBA)
| Value | Source or prediction |
|---|---|
| -2.45 |
experimental value |
| -1.4867 |
Tab2.Model_4: EDC estrogen receptor binding (Training set) |
M5.logHLn: Biotransformation half-lives in fish
| Value | Source or prediction |
|---|---|
| -0.509174539 |
experimental value |
| 0.4981 |
Tab2.Model_5: Metab. biotransf. fish (Training set) |