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A quantitative structure-activity relationship (QSAR) for a draize eye irritation database.

M H Abraham¹, R Kumarsingh, J E Cometto-Muniz

¹Department of Chemistry, University College London, 20 Gordon Street, London, WC1H OAJ, UK.

Toxicology in Vitro : an International Journal Published in Association with BIBRA

|July 27, 2010

Summary

This summary is machine-generated.

Physicochemical descriptors were used to analyze Draize eye test data. Adjusting for vapor pressure significantly improved correlation, suggesting transfer to the biological system is key in eye irritation tests.

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Area of Science:

Toxicology
Computational Chemistry
Ocular Irritation

Background:

The Draize rabbit eye test (DES) is a standard method for assessing ocular irritation.
Predictive models for DES are crucial for reducing animal testing.
Physicochemical descriptors offer a potential avenue for in silico prediction.

Purpose of the Study:

To analyze Draize eye test data using previously established physicochemical descriptors.
To investigate the relationship between physicochemical properties and ocular irritancy.
To determine the role of vapor pressure in ocular irritation assessment.

Main Methods:

Analysis of DES data for 38 pure bulk liquids using physicochemical descriptors: excess molar refraction (R(2)), polarizability/dipolarity (pi(2)(H)), effective hydrogen bond acidity (Sigmaalpha(2)(H)), effective hydrogen bond basicity (Sigmabeta(2)(H)), and vapor-hexadecane solubility (logL(16)).
Correlation of DES values with descriptors.
Correlation of log(DES/P(o)) (where P(o) is vapor pressure) with descriptors.
Back-transformation of calculated log(DES/P(o)) to DES values.

Main Results:

Initial correlation of DES with descriptors yielded poor results.
Correlation of log(DES/P(o)) with descriptors yielded an excellent equation.
Calculated DES values derived from the log(DES/P(o)) model showed good agreement with original DES values.

Conclusions:

The physicochemical descriptor model significantly improves prediction when ocular irritancy data is normalized by vapor pressure.
The findings suggest that the transfer of the substance from the vapor phase to the biological system is a major factor in the Draize eye test for pure liquids.
This approach offers a more accurate in silico method for predicting ocular irritancy potential.