Prediction of noninteractive mixture toxicity of organic compounds based on a fuzzy set method
Prediction of noninteractive mixture toxicity of organic compounds based on a fuzzy set method
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DOI：
10.1021/ci0499368
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发表时间：
2004-09-01
期刊：
影响因子：
--
通讯作者：
Osborn, D
中科院分区：
文献类型：
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作者：
Mwense, M;Wang, XZ;Osborn, D
目前用于预测混合物毒性的方法已证明对符合某些假设的混合物是有效的，这些假设是为包含表现出完全相似或不相似的作用机制的成分的混合物理想地配制的。需要有方法来预测代表真实的环境事件的混合物的毒性，包括混合的相似和不同化合物的成分的那些，因此更复杂。本文提出了一种利用分子描述符和模糊集理论来表征混合物组分相似性和相异性程度的方法，将浓度相加模型和独立作用模型结合起来，称为INFCIM（Integrated Fuzzy Concentration addition-Independent action Model）。INFCIM是测试在两个案例研究中使用的四种混合物的毒性数据，其性能进行了比较，对浓度添加和独立的行动模式。混合物1由作用于绿色淡水藻类空泡栅藻的18种S-三嗪组成。混合物2包括16个作用成分测试的scenedemus vacuolatus。两种混合物在生物测定中均抑制繁殖。混合物3中有10种喹诺酮类化合物，混合物4中有16种酚类衍生物，它们都对海洋细菌费氏弧菌的生物发光产生长期抑制作用。结果表明，INFCIM执行的所有测试的混合物的原始研究中的最好的现有模型的两倍或更好。
Current methods for the prediction of mixture toxicity have shown to be valid for mixtures that conform to some assumptions that were ideally formulated for mixtures comprising constituents exhibiting either completely similar or dissimilar mechanisms of action. Approaches are needed that predict the toxicity of mixtures representative of real environmental occurrences i.e., those comprising constituents of mixed similar and dissimilar compounds and therefore are more complex. In this paper such a methodology is proposed which uses molecular descriptors and fuzzy set theory to characterize the degree of similarity and dissimilarity of mixture constituents, integrates the concentration addition and independent action models, and therefore is called INFCIM (INtegrated Fuzzy Concentration addition - Independent action Model). INFCIM is tested in two case studies using toxicity data of four mixtures, and its performance is compared against those of both concentration addition and independent action models. Mixture 1 consists of 18 s-triazines acting on green freshwater algae scenedemus vacuolatus. Mixture 2 comprises 16 acting constituents tested on scenedemus vacuolatus. Both mixtures inhibit reproduction in the biological assays. There are 10 quinolone compounds in mixture 3 and 16 phenol derivative compounds in mixture 4 all causing long-term inhibition of bioluminescence in the marine bacterium Vibrio fischeri. It was shown that INFCIM performed comparably or better than the best performing existing model in the original studies for all the mixtures tested.