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:13
Name:2,6-dibromophenol
Description:
Labels:
CAS:
InChi Code:InChI=1/C6H4Br2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H

Properties

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

ValueSource or prediction
-2.8895

experimental value

-2.4033

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

-2.2482

Eq4: Including pKa for polar narcosis (Training set)

-2.8472

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

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