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Acta Chimica Sinica >

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

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

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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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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

Cite this article

Liu Shushen , Zhang Jin , Zhang Yahui , Qin Litang . APTox: Assessment and Prediction on Toxicity of Chemical Mixtures[J]. Acta Chimica Sinica, 2012 , 70(14) : 1511 -1517 . DOI: 10.6023/A12050175

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