SYMPOSIA PAPER Published: 01 January 1993
STP19256S

Validation and Upgrade of a QSAR Study of the Toxicity of Amines to Freshwater Fish

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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.

Author Information

Newsome, LD
Environmental Effects Branch, Health and Environmental Review Division, Office of Toxic Substances, United States Environmental Protection Agency, Washington, DC
Johnson, DE
Environmental Effects Branch, Health and Environmental Review Division, Office of Toxic Substances, United States Environmental Protection Agency, Washington, DC
Nabholz, JV
Environmental Effects Branch, Health and Environmental Review Division, Office of Toxic Substances, United States Environmental Protection Agency, Washington, DC
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Details
Developed by Committee: E47
Pages: 413–426
DOI: 10.1520/STP19256S
ISBN-EB: 978-0-8031-5234-2
ISBN-13: 978-0-8031-1860-7