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Comparison of modes of toxic action between Rana chensinensis tadpoles and Limnodrilus hoffmeisteri worms based on interspecies correlation, excess toxicity and QSAR for class-based compounds
Aquatic Toxicology ( IF 4.5 ) Pub Date : 2022-02-28 , DOI: 10.1016/j.aquatox.2022.106130
Shuo Wang 1 , Xiao Zhang 1 , Xiaotian Xu 1 , Limin Su 1 , Yuan H Zhao 1 , Christopher J Martyniuk 2
Affiliation  

Insecticides, fungicides, dinitrobenzenes, resorcinols, phenols and anilines are widely used in agricultural and industrial productions. However, their modes of toxic action are unclear in some nontarget organisms, such as worms and tadpoles. In this study, acute toxicity data was experimentally collected for Limnodrilus hoffmeisteri worms and Rana chensinensis tadpoles, respectively. Interspecies correlation and excess toxicity were calculated to determine modes of action (MOAs) between the two species for class-based compounds. The result showed that, although the interspecies correlation of toxicity between the tadpoles and worms is significant with a coefficient of determination (R2) of 0.83, tadpoles are more sensitive than the worms and toxicity values between these two species are not identical with an overall 0.43 log unit difference. Regression analysis revealed that the toxicity of nonpolar narcotics or baseline compounds is linearly related to hydrophobicity for both the tadpoles and worms and the two baseline models are parallel, suggesting that these nonpolar narcotics share the same MOA between the two species. The difference of baseline toxicities between the two species is attributed to differences in bioconcentration factors. Analysis of the excess toxicity calculated from the toxicity ratio (TR) suggested that phenols and anilines can be classified as polar narcotics, not only to fish, but also to the tadpoles and worms. These compounds are more toxic than the baseline compounds and quantitative structure-activity relationship (QSAR) models show that their toxicity is linearly related to chemical hydrophobicity and polarity. Analysis of the excess toxicity reveals that aminophenols and resorcinols can be classified as reactive compounds, and insecticides and fungicides can be classified as specifically-acting compounds for both species. These compounds exhibited significantly greater toxic effect to both the tadpoles and worms. QSAR models have been developed to describe the toxic mechanisms for nonpolar narcotics, polar narcotics, reactive chemicals and specifically-acting compounds, and a theoretical equation has been derived to explain the effect of bio-uptake and interaction of the chemical with target receptors for both tadpole and worm toxicity. Our study reveals that tadpole toxicity can be estimated from worm toxicity data and the two species can serve as surrogates for each other in the safety evaluation of organic pollutants.



中文翻译:

基于种间相关性、过量毒性和基于类化合物的 QSAR 比较林蛙蝌蚪和 Limnodrilus hoffmeisteri 蠕虫之间的毒性作用模式

杀虫剂、杀菌剂、二硝基苯、间苯二酚、酚类和苯胺类广泛用于农业和工业生产。然而,它们在一些非目标生物中的毒性作用方式尚不清楚,例如蠕虫和蝌蚪。在这项研究中,分别收集了Limnodrilus hoffmeisteri蠕虫和Rana chensinensis蝌蚪的急性毒性数据。计算了种间相关性和过度毒性,以确定基于类别的化合物的两个物种之间的作用模式 (MOA)。结果表明,虽然蝌蚪和蠕虫之间毒性的种间相关性显着,但具有决定系数(R 2) 0.83,蝌蚪比蠕虫更敏感,这两个物种之间的毒性值并不相同,总体差异为 0.43 对数单位。回归分析显示,非极性麻醉剂或基线化合物的毒性与蝌蚪和蠕虫的疏水性呈线性相关,并且两个基线模型是平行的,表明这些非极性麻醉剂在两个物种之间具有相同的 MOA。两个物种之间基线毒性的差异归因于生物浓缩因子的差异。从毒性比 (TR) 计算的过量毒性分析表明,酚类和苯胺类可归类为极性麻醉剂,不仅对鱼类,而且对蝌蚪和蠕虫也是如此。这些化合物比基线化合物毒性更大,定量构效关系 (QSAR) 模型表明它们的毒性与化学疏水性和极性呈线性关系。对过量毒性的分析表明,氨基酚和间苯二酚可归类为反应性化合物,杀虫剂和杀菌剂可归类为对这两个物种具有特异性作用的化合物。这些化合物对蝌蚪和蠕虫都表现出明显更大的毒性作用。已经开发了 QSAR 模型来描述非极性麻醉剂、极性麻醉剂、反应性化学物质和特异作用化合物的毒性机制,并推导出了一个理论方程来解释生物摄取和化学物质与靶受体相互作用的影响。蝌蚪和蠕虫的毒性。

更新日期:2022-02-28
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