QSAR in toxicology .3. Prediction of chronic toxicities
QSAR in toxicology .3. Prediction of chronic toxicities
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DOI：
10.1002/qsar.19950140402
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发表时间：
1995-08-01
期刊：
影响因子：
--
通讯作者：
Dearden, JC
中科院分区：
文献类型：
--
作者：
Cronin, MTD;Dearden, JC
对定量和定性结构-活性关系（QSAR）进行严格审查，以预测监管目的所需的一些慢性毒理学终点。许多方法学方法已应用于基于解释亲电反应性的分子亚结构的识别或分子的疏水性和反应性的定量描述来预测致癌性和致突变性。然而，最近的一项盲目试验发现，人类专家的意见仍然是最成功的。还讨论了致癌性和致突变性数据之间相互关系的分析。在发育毒性的QSAR分析方面进行的工作相对较少。由于缺乏用于建模的高质量体内毒性数据以及尚未完全了解作用机制，整个领域受到阻碍。
critical review is given of quantitative and qualitative structure-activity relationships (QSAR) for the prediction of some chronic toxicological endpoints required for regulatory purposes. Many methodological approaches have been applied to the prediction of carcinogenicity and mutagenicity based on either identification of the the molecular substructures that account for electrophilic reactivity or quantitative description of the hydrophobicity and reactivity of the molecule. A recent blind trial, however, found the opinion of human experts still to be most successful. Analyses of the interrelationship between carcinogenicity and mutagenicity data are also discussed.Relatively little work has been performed in the QSAR analysis of developmental toxicity. This whole area is hindered by a lack of quality iii vivo toxicity data to model, and by the mechanisms of action not being fully understood.