Key Laboratory of Yangtze River Water Environment, Ministry of Education, College of Environmental Science and Engineering, Tongji University, Shanghai 200092, China.
Key Laboratory of Yangtze River Water Environment, Ministry of Education, College of Environmental Science and Engineering, Tongji University, Shanghai 200092, China; State Key Laboratory of Pollution Control and Resource Reuse, College of Environmental Science and Engineering, Tongji University, Shanghai 200092, China; Shanghai Institute of Pollution Control and Ecological Security, Shanghai 200092, China.
J Theor Biol. 2019 Nov 7;480:56-64. doi: 10.1016/j.jtbi.2019.07.018. Epub 2019 Jul 30.
There is currently no generally accepted model to predict the hormesis of mixtures. In order to accurately predict the hormesis of a mixture, we developed a method based on similarity and triangulation, which we named SimTri in this paper. SimTri takes the mixture as scatter points in space, which is constructed by the concentration axes of various components in the mixture system. To test the predictive capability of SimTri, the toxicities of three different types of binary mixtures (no hormetic compound, one hormetic compound, and two hormetic compounds) on Vibrio qinghaiensis sp.-Q67 were determined at 0.25 h and 12 h. For each mixture system, the toxicities of five mixture rays, which were designed by direct equipartition ray design, were used for the internal validation (leave-one-out cross-validation, LOOCV). The toxicities of two mixture rays, which were designed by fixed-ratio ray design on the basis of the NOEC and EC ratios, were used for the external validation. The results of LOOCV and external validation indicated that the accuracy of SimTri was greater than 90%, which means that SimTri can accurately predict the toxicity of three different types of binary mixtures and may provide a new way to predict the toxicity of mixtures.
目前尚无普遍接受的模型来预测混合物的兴奋效应。为了准确预测混合物的兴奋效应，我们开发了一种基于相似性和三角剖分的方法，在本文中我们将其命名为 SimTri。SimTri 将混合物视为混合物系统中各种成分浓度轴构建的空间中的散点。为了测试 SimTri 的预测能力，我们在 0.25 h 和 12 h 时测定了三种不同类型的二元混合物（无兴奋化合物、一种兴奋化合物和两种兴奋化合物）对青海弧菌 sp.-Q67 的毒性。对于每个混合物系统，使用通过直接等分射线设计设计的五种混合物射线的毒性进行内部验证（留一法交叉验证，LOOCV）。基于 NOEC 和 EC 比，通过固定比例射线设计设计的两种混合物射线的毒性用于外部验证。LOOCV 和外部验证的结果表明，SimTri 的准确性大于 90%，这意味着 SimTri 可以准确预测三种不同类型的二元混合物的毒性，并且可能为预测混合物的毒性提供一种新方法。
