Further development of a quantitative structure-activity relationship (QSAR) relies on a broader variety of chemical structures without loss of statistical robustness. Newsome et al.1 (1990) showed that a QSAR can be applied to a discrete class of amines to predict fish acute toxicity: log 1/LC50 = 0.70 log P −0.85 EQ. 1 (n = 41;r2= 0.84; s = 0.56)
A reevaluation of the amine class was performed to include more compounds and species. This study includes data for a variety of freshwater fish species and 20 acyclic and cyclic, mono- and diamines. The study extends the QSAR for predicting fish acute toxicity to a broader set of amine structures: log 1/LC50 = 0.673 log P -−0.81 EQ. 2 (n = 61;r2 = 0.86; s = 0.53)
The limitations of this QSAR as well as any outliers were examined.