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化学学报 >

2012 , Vol. 70 >Issue 14: 1511 - 1517

DOI: https://doi.org/10.6023/A12050175

研究评论

APTox: 化学混合物毒性评估与预测

  • 刘树深 ,
  • 张瑾 ,
  • 张亚辉 ,
  • 覃礼堂
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  • a 同济大学环境科学与工程学院长江水环境教育部重点实验室 上海 200092;
    b 安徽建筑工业学院环境与能源工程学院 合肥 230601;
    c 中国环境科学研究院环境基准与风险评估国家重点实验室 北京 100012

收稿日期: 2012-05-03

  网络出版日期: 2012-06-11

基金资助

项目受国家自然科学基金(Nos. 20577023, 20777056);国家863计划专题课题(No. 2007AA06Z417);全国优秀博士学位论文作者基金(No. 200355)和上海市重点基础研究计划(No. 06JC14067)资助.

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APTox: Assessment and Prediction on Toxicity of Chemical Mixtures

  • Liu Shushen ,
  • Zhang Jin ,
  • Zhang Yahui ,
  • Qin Litang
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  • a Key Laboratory of Yangtze River Water Environment, Ministry of Education, College of Environmental Science and Engineering, Tongji University, Shanghai 200092;
    b School of Environment and Energy Engineering, Anhui University of Architecture, Hefei 230601;
    c State Key Laboratory of Environmental Criteria and Risk Assessment, Chinese Research Academy of Environmental Sciences, Beijing 100012

Received date: 2012-05-03

  Online published: 2012-06-11

Supported by

Project supported by the National Natural Science Foundation of China (Nos. 20577023, 20777056), the National High Technology Research and Development Program of China (No. 2007AA06Z417), the Foundation for the Author of National Excellent Doctoral Dissertation of China (No. 200355) and Shanghai Basic Research Program (No. 06JC14067).

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摘要

真实环境中化学混合物的存在是普遍规律. 化学混合物联合效应具有与单个组分不同的变化规律, 目前缺少有效方法学与可靠基础数据. 近年来, 我们试图探索建立化学混合物毒性评估与预测(APTox)的方法体系. 发展了微板毒性分析法(MTA)以提高测试数据精密度, 创建了直接均分射线(EquRay)与均匀设计射线(UD-Ray)法来有效表征混合物浓度组成, 建立了支持向量回归(SVR)技术拟合不同形状浓度-效应曲线, 提出了将实验混合物整体剂量-效应曲线(CRC)与加和参考模型预测CRC比较以评价混合物毒性相互作用的方法, 集成多种技术设计开发了化学混合物毒性评估与预测的应用程序.

关键词： 化学混合物; 微板毒性分析; 直接均分射线; 均匀设计射线; 支持向量回归; APTox

本文引用格式

刘树深 , 张瑾 , 张亚辉 , 覃礼堂 . APTox: 化学混合物毒性评估与预测[J]. 化学学报, 2012 , 70(14) : 1511 -1517 . DOI: 10.6023/A12050175

Abstract

In real environment, various chemicals are always existing as mixtures. The joint effect of a chemical mixture has different features from the components alone and it is not always predicted by the concentration-response information of pure components in the mixture. At present, there is no general approach and procedure for the estimation on the joint effect of a chemical mixture and neither credible fundamental data to develop novel methodology. In recent years, we developed the microplate toxicity analysis to improve the precision in the determination of toxicity data, created the direct equipartition ray to characterize the concentration composition of various binary mixtures and the uniform design ray to represent the concentration diversity in the real mixtures, built the support vector regression technique to model various shapes of different concentration-response curves such as sigmoid curve and hormetic J-shaped curve, proposed the comparison of the whole concentration-response curve of the mixture observed with that predicted by the additive reference model to analyze the toxicity interaction such as synergism or antagonism taken place in a mixture, and designed a computer program named as the assessment and prediction of toxicity of chemical mixture, simply APTox, by integrating with many techniques such as microplate concentration design, best subset regression, iterative algorithm, and so on.

Key words： chemical mixtures; microplate toxicity analysis; direct equipartition ray; uniform design ray; support vector regression; APTox

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