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:18
Name:3,5-diiodo-4-hydroxybenzaldehyde
Description:
Labels:
CAS:
InChi Code:InChI=1/C7H4I2O2/c8-5-1-4(3-10)2-6(9)7(5)11/h1-3,11H

Properties

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

ValueSource or prediction
-1.6691

experimental value

-2.2607

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

-2.4091

Eq4: Including pKa for polar narcosis (Training set)

-1.9626

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