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

Toxicology in Vitro : an International Journal Published in Association with BIBRA
M H AbrahamW S Cain

Abstract

A collection of data on the Draize rabbit eye test (Cronin et al., 1994) has been analysed using a set of physicochemical descriptors that we have previously put forward. These descriptors are compound (or solute) parameters as follows: R(2) is an excess molar refraction, pi(2)(H) is the polarizability/dipolarity, Sigmaalpha(2)(H) and Sigmabeta(2)(H) are the effective hydrogen bond acidity and basicity, and logL(16) is a descriptor where L(16) is the vapour-hexadecane solubility at 25 degrees C. When applied to Draize eye scores (DESs) for 38 pure bulk liquids, a very poor equation was obtained. However, when the DES values were correlated as log(DES/P(o)), where P(o) is the liquid vapour pressure, an excellent equation was found. On transforming the calculated log(DES/P(o)) values back to calculated DES values, there was good agreement with the original DES values. It is suggested that the DES/P(o) values refer to transfer of the irritant from the vapour phase to the biophase, and that the success of the present treatment demonstrates that for the pure liquids studied, a major factor in the Draize eye test is simply the transfer of the liquid (or the vapour) to the biological system.

References

Jul 1, 1997·Perception & Psychophysics·J E Cometto-MuñizH K Hudnell
Aug 1, 1995·Toxicology in Vitro : an International Journal Published in Association with BIBRA·M Chamberlain, M D Barratt
Dec 1, 1995·Toxicology in Vitro : an International Journal Published in Association with BIBRA·M BallsH Spielmann
Feb 1, 1994·Toxicology in Vitro : an International Journal Published in Association with BIBRA·M T CroninM York
Jan 1, 1990·Toxicology in Vitro : an International Journal Published in Association with BIBRA·S KalweitH Spielmann
Jul 1, 1993·Toxicology in Vitro : an International Journal Published in Association with BIBRA·H SpielmannW Steiling

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Citations

May 16, 2007·Experimental Brain Research·J Enrique Cometto-MuñizRicardo Sánchez-Moreno
Jul 26, 2006·Bulletin of Mathematical Biology·Maykel Cruz-MonteagudoYenny González-Díaz
Aug 1, 1998·Toxicology in Vitro : an International Journal Published in Association with BIBRA·M H AbrahamW S Cain
Jun 19, 2004·Journal of Occupational and Environmental Hygiene·William S CainB Dwight Culver
Nov 17, 2009·Toxicology in Vitro : an International Journal Published in Association with BIBRA·Michael H AbrahamWilliam S Cain
Mar 29, 2016·Regulatory Toxicology and Pharmacology : RTP·Nikita BasantKunwar P Singh
Dec 17, 2014·Food and Chemical Toxicology : an International Journal Published for the British Industrial Biological Research Association·A M ApiD K Wilcox
Jun 24, 2015·Computational and Mathematical Methods in Medicine·Lorentz JäntschiSorana D Bolboacă
Nov 15, 2012·Chemical Research in Toxicology·Renee SolimeoHao Zhu
Apr 29, 2004·Critical Reviews in Toxicology·Richard L DotyMichael Hodgson
Aug 5, 2003·Environmental Health Perspectives·Mark T D CroninAndrew P Worth
Dec 28, 2007·Journal of Neurophysiology·Weihong LinDiego Restrepo
Dec 17, 2008·Alternatives to Laboratory Animals : ATLA·Christina GrindonJohn F Garrod
Mar 13, 2008·Alternatives to Laboratory Animals : ATLA·Christina GrindonJohn F Garrod
Oct 1, 2005·Alternatives to Laboratory Animals : ATLA·Chantra EskesValérie Zuang
Nov 6, 2020·Methods and Protocols·Valentina CitiVincenzo Calderone

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