Comparison of fish toxicity screening data for 55 alcohols with the quantitative structure-activity relationship predictions of minimum toxicity for nonreactive nonelectrolyte organic compounds

Abstract A comparison was made between the fish toxicity screening test results at concentrations of 5 to 10 mg/L and the LC50 values predicted by the narcotic quantitative structure-activity relationship (QSAR) equation of Könemann for 55 alcohols containing no additional heteroatom functional groups. The majority of the QSAR-predicted toxicities are consistent with the test data. The results for two chemicals predicted to be toxic but showing no effects were explained by a water solubility cutoff. Five chemicals exhibited toxicity at concentrations 20 to more than 10,000 times below those predicted. Four of these contained a double or triple bond attached to a carbon atom bearing a primary or secondary alcohol moiety. Their toxicity was explained by a proposed pro-electrophile mechanism in which an electrophilic toxicant is produced metabolically by the enzyme alcohol dehydrogenase.