10967/134 - QDB Compounds

QsarDB Repository

Liu, J.; Zhang, X. Comparative toxicity of new halophenolic DBPs in chlorinated saline wastewater effluents against a marine alga: Halophenolic DBPs are generally more toxic than haloaliphatic ones. Water Res. 2014, 65, 64–72.

Compound

ID:1
Name:2,4,6-trichlorophenol
Description:
Labels:
CAS:
InChi Code:InChI=1/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H

Properties

pEC50: 6-day algal toxicity as log(1/EC50) [log(1/microM)] i

ValueSource or prediction
-2.2306

experimental value

-2.3227

Eq3: Model with logKow - non-polar narcosis (Training set)

-2.1946

Eq4: Including pKa for polar narcosis (Training set)

-2.3888

Eq5: Accounting for molecular structure of DBPs (Training set)

Links to External Resources