Quantitative Structure-Activity Relationships of Chemicals Acting by Non-polar Narcosis—Theoretical Considerations
Yuan Hui Zhao, M Cronin, John C. Dearden · Quantitative Structure-Activity Relationships · 1998
Theoretical quantitative structure-activity relationships have been established based on narcotic mechanisms of action and toxicity data to the fathead minnow, Daphnia magna and Vibrio fischeri. The results confirmed that hydrophobicity is important in modelling narcosis. However, the results of the present investigation also confirmed that molecular bulk may play an important role in toxicity to aqueous organisms, especially in the toxicity to organisms with lower lipid content, for example, V. fischeri. The results are discussed in the light of other inter-species differences that may occur as a consequence of accumulation and clearance kinetics and the relative metabolism of xenobiotics by each organism. Because of the complex tissue structure of organisms, classification of narcotic compounds using hydrophobicity parameters alone can sometimes lead to errors.