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QSARs for selected aliphatic and aromatic amines.

T W Schultz¹, T S Wilke, S E Bryant

¹College of Veterinary Medicine, University of Tennessee, Knoxville 37901-1071.

The Science of the Total Environment

|December 1, 1991

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Toxicity of 24 amines was assessed using Tetrahymena pyriformis and Pimephales promelas assays. Quantitative structure-activity relationships (QSAR) models based on the octanol-water partition coefficient (log KOW) accurately predicted amine toxicity in both systems.

Area of Science:

Environmental Toxicology
Ecotoxicology
Chemical Risk Assessment

Background:

Amines are widely used industrial chemicals with potential environmental impacts.
Assessing the ecotoxicity of diverse amine structures is crucial for environmental safety.
Existing ecotoxicity data for amines can be variable, necessitating robust predictive models.

Purpose of the Study:

To evaluate the relative aquatic toxicity of 24 diverse amines using standardized ecotoxicity assays.
To develop and validate quantitative structure-activity relationship (QSAR) models for predicting amine toxicity.
To compare the predictive power of QSAR models derived from Tetrahymena pyriformis and Pimephales promelas toxicity data.

Main Methods:

Static population growth impairment assay using Tetrahymena pyriformis (48-hour).

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Flow-through mortality assay using Pimephales promelas (96-hour) with literature data.

Regression analysis of toxicity data (log IGC50(-1), log LC50(-1)) against hydrophobicity (log KOW).

Development of QSAR models: log IGC50(-1) = 0.72(log KOW) - 1.64 and log LC50(-1) = 0.80(log KOW) - 1.80.

Main Results:

Toxicity and hydrophobicity of the tested amines varied over five orders of magnitude.
QSAR models demonstrated high predictive accuracy for Tetrahymena (r² = 0.92) and Pimephales (r² = 0.96) toxicity.
A strong correlation (r² = 0.93) was observed when comparing toxicity predictions between the two species, with a slope of approximately one.

Conclusions:

The octanol-water partition coefficient (log KOW) is a significant predictor of amine aquatic toxicity.
QSAR models developed in this study provide reliable tools for estimating the ecotoxicity of amines.
The Tetrahymena pyriformis assay is a suitable alternative for predicting Pimephales promelas toxicity, facilitating broader ecotoxicological assessments.