10967/167 - QDB Compounds

QsarDB Repository

Mombelli, E.; Pery, A. R. R. A Linear Model to Predict Chronic Effects of Chemicals on Daphnia magna. Bull. Environ. Contam. Toxicol. 2011, 87, 494–498.

Compound

ID:77
Name:disodium 2-[(Z)-2-[4-[4-[(Z)-2-(2-sulfonatophenyl)ethenyl]phenyl]phenyl]ethenyl]benzenesulfonate
Description:
Labels:tested_1996, Training
CAS:27344-41-8
InChi Code:InChI=1S/C28H22O6S2.2Na/c29-35(30,31)27-7-3-1-5-25(27)19-13-21-9-15-23(16-10-21)24-17-11-22(12-18-24)14-20-26-6-2-4-8-28(26)36(32,33)34;;/h1-20H,(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2/b19-13-,20-14-;;

Properties

pEC50_chronic: 21-day chronic Daphnia toxicity as log(1/EC50) [log(L/mmol)] i

ValueSource or prediction
2.28350224

experimental value

2.011428

Tab1: QAAR with acute toxicity to Daphnia (Training set)