A hazard assessment scheme was developed and applied to predict potential harm to aquatic biota of nearly 500 organic compounds detected by gas chromatography/mass spectrometry (GC/MS) in Great Lakes fish. The frequency of occurrence and estimated concentrations of compounds found in lake trout (Salvelinus namaycush) and walleyes (Stizostedion vitreum vitreum) were compared with available manufacturing and discharge information. Bioconcentration potential of the compounds was estimated from available data or from calculations of quantitative structure-activity relationships (QSAR). Investigators at the National Fisheries Research Center-Great Lakes also measured the acute toxicity (48-h EC50's) of 35 representative compounds to Daphnia pulex and compared the results with acute toxicity values generated by QSAR. The QSAR-derived toxicities for several chemicals underestimated the actual acute toxicity by one or more orders of magnitude. A multiple regression of log EC50 on log water solubility and molecular volume proved to be a useful predictive model. Additional models providing insight into toxicity incorporate solvatochromic parameters that measure dipolarity/polarizability, hydrogen bond acceptor basicity, and hydrogen bond donor acidity of the solute (toxicant).
