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:751
Name:2,2,2-trichloro-1,1-bis(4-chlorophenyl)ethan-1-ol
Description:IUPAC names and InChI codes were generated with InstantJChem Original name was: Dicofol
Labels:
CAS:115-32-2
InChi Code:InChI=1S/C14H9Cl5O/c15-11-5-1-9(2-6-11)13(20,14(17,18)19)10-3-7-12(16)8-4-10/h1-8,20H

Properties

M1.pLC50: 96-h Fathead minnow toxicity as log(1/LC50) [-log(mol/L)]

ValueSource or prediction
5.79

experimental value

6.4586

Tab2.Model_1: P. promelas LC50 (Training set)

M2.logKoc: Soil sorption coefficient as log(Koc) i

ValueSource or prediction
3.7

experimental value

4.0693

Tab2.Model_2: logKoc (Training set)

M5.logHLn: Biotransformation half-lives in fish

ValueSource or prediction
1.985825461

experimental value

0.9492

Tab2.Model_5: Metab. biotransf. fish (Training set)

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