A quantitative structure-activity relationship (QSAR) for a Draize eye irritation database
A quantitative structure-activity relationship (QSAR) for a Draize eye irritation database
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DOI：
10.1016/s0887-2333(97)00117-3
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发表时间：
1998-06-01
影响因子：
3.2
通讯作者：
Cain, WS
中科院分区：
文献类型：
--
作者：
Abraham, MH;Kumarsingh, R;Cain, WS
Draize兔眼试验的数据收集（Cronin等人，1994年）进行了分析，使用一套物理化学描述符，我们以前提出的。这些描述符是如下的化合物（或溶质）参数：R（2）是过量摩尔折射率，pi（2）（H）是极化率/偶极性，Sigma alpha（2）（H）和Sigma beta（2）（H）是有效氢键酸度和碱度，以及logL（16）是描述符，其中L（16）是在25 ℃下的蒸汽-十六烷溶解度。当应用于38纯散装液体的Draize眼评分（DES）时，得到了一个非常差的方程。然而，当DES值与log（DES/P（o））（其中P（o）为液体蒸气压）关联时，发现了一个很好的方程，将计算的log（DES/P（o））值转换回计算的DES值，与原始DES值吻合良好。建议DES/P（o）值是指刺激物从气相转移到生物相，并且本治疗的成功表明，对于所研究的纯液体，Draize眼试验中的一个主要因素只是液体（或蒸气）转移到生物系统。(C)1998爱思唯尔科技有限公司。保留所有权利。
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 Sigma alpha(2)(H) and Sigma beta(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. (C) 1998 Elsevier Science Ltd. All rights reserved.