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目的通过对中草药重要成分进行毒理学关注阈值(Threshold of toxicological concern,TTC)预测,以建立针对中草药成分毒性筛选和危险评定方法。方法利用本研究已建立的中草药重要成分的QSAR预测毒性数据库,Toxtree平台中的Cramer决策树,扩展的Cramer决策树和Krose TTC决策树3个软件预测中草药重要成分的TTC。结果本研究无法获得暴露数据,只能得到中草药重要成分的TTC值,因此简化了Krose TTC决策树。对984个中草药重要成分进行TTC预测,发现共有255个中草药成分具有遗传毒性结构预警,预测的TTC为每人0.15μg/day;共有729个中草药成分无遗传毒性结构预警,预测的TTC分为I、II、III三类,每类分别有141、9、579个,对应的TTC分别为每人1 800、540和90μg/day。对具有代表性的黄酮类化合物的无遗传毒性的III类各化学物进行列表分析。结论 TTC方法可对暴露量低或者缺乏毒性资料的中草药重要成分进行毒性预测,为危险评定提供有价值的初步信息,并可评价进一步试验的优先性。
OBJECTIVE To establish a Toxicology Concern (TTC) prediction of important components of Chinese herbal medicine to establish a method of toxicity screening and risk assessment for Chinese herbal medicines. Methods Based on QSAR prediction toxicity database of important components of Chinese herbal medicine, Cramer decision tree of Toxtree platform, extended Cramer decision tree and Krose TTC decision tree, the TTCs of important components of Chinese herbal medicine were predicted. Results In this study, no exposure data were obtained and only the TTC value of important components of Chinese herbal medicine was obtained, thus simplifying the Krose TTC decision tree. TTC was used to predict the important components of 984 Chinese herbal medicines. It was found that a total of 255 Chinese herbal medicines had an early warning of genotoxicity and the predicted TTC was 0.15 μg / day per person. A total of 729 Chinese herbal medicines showed no genotoxic structural warning. The predicted TTCs were classified as I , II and III, with 141,9,579 in each category and corresponding TTCs of 1 800, 540 and 90 μg / day per person, respectively. List analysis of non-genotoxic Group III chemicals for representative flavonoids. Conclusion The TTC method can predict the toxicity of important components of Chinese herbal medicine with low or no toxicity data, provide valuable preliminary information for risk assessment, and evaluate the priority of further tests.