Draize eye scores and eye irritation thresholds in man combined into one quantitative structure-activity relationship

被引:50
作者
Abraham, MH
Kumarsingh, R
Cometto-Muniz, JE
Cain, WS
机构
[1] Univ London Univ Coll, Dept Chem, London WC1H 0AJ, England
[2] Univ Calif San Diego, Dept Surg Otolaryngol, Chemosensory Percept Lab, La Jolla, CA 92093 USA
关键词
D O I
10.1016/S0887-2333(98)00010-1
中图分类号
R99 [毒物学(毒理学)];
学科分类号
100405 ;
摘要
Draize eye scores (DES) for 37 pure organic liquids have been converted into scores for the corresponding vapours, DES/P degrees, where PO is the liquid vapour pressure in ppm at 298 K. It is shown that there is a constant difference (0.66) between values of log(DES/P degrees) and log(1/EIT) where EIT is the eye irritation threshold in ppm of eight vapours towards human subjects. The 37 log(DES/P degrees) values can be combined with 17 log(1/EIT) values to give one quantitative structure-activity relationship, log SP = -7.918 - 0.482 R-2 + 1.420 pi(2)(H) + 4.025 Sigma alpha(2)(H) + 1.219 Sigma beta(2)(H) + 0.853 log L-16 n = 54, r(2) =0.928, r(cv)(2), = 0.913, sd = 0.36, F = 124 where R-2 is an excess molar refraction, pi(2)(H) is the compound polarizability/dipolarity, Sigma alpha(2)(H) and Sigma beta(2)(H) are the compound hydrogen-bond acidity and basicity, and L-16 is the gas-hexacecane partition coefficient. The number of data points is n, the correlation coefficient is r, the standard deviation is sd, and F is the F-statistic. LogSP is then either [log(DES/P degrees) - 0.66], or log(1/EIT). It is suggested that equation i can be used to predict eye irritation of organic vapours and pure liquids as eye irritation thresholds. (C) 1998 Elsevier Science Ltd. All rightss reserved.
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页码:403 / 408
页数:6
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