Relationship between acute toxicity to aquatic organism of substituted aromatic compounds and their molecular orbital energy

HUANG Qingguo; ZHAO Yuanhui; ZHANG Aiqian; WANG Liansheng

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Relationship between acute toxicity to aquatic organism of substituted aromatic compounds and their molecular orbital energy

机译：取代的芳族化合物对水生生物的急性毒性与其分子轨道能量之间的关系

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Quantitative structure-activity relationships (QSARs) are frequently used to study the quantitative relationship between the toxicities and the molecular descriptors of analogue organic compounds. Deliberate QSAR equations can be used to estimate thebioactivities of untested compounds, which is meaningful for rapid screen of toxicants, and may save great expense of toxicity evaluation. Based on Receptor Theory and Linear Free Energy Relation Theory, the frontier molecular orbital energy of organic pollutants was introduced into the QSAR method in the present study. The relationship between the molecular descriptors and the acute toxicity to aquatic organism of halogenated benzenes, anilines and phenols are studied in this note.

机译：定量构效关系（QSARs）经常用于研究毒性与类似有机化合物分子描述之间的定量关系。刻意的QSAR方程可用于估计未经测试的化合物的生物活性，这对于快速筛选有毒物质是有意义的，并且可以节省大量的毒性评估费用。基于受体理论和线性自由能关系理论，将有机污染物的前沿分子轨道能引入QSAR方法。本说明研究了分子描述子与卤代苯，苯胺和苯酚对水生生物的急性毒性之间的关系。

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《Chinese science bulletin》 |1995年第7期|共4页
作者
HUANG Qingguo; ZHAO Yuanhui; ZHANG Aiqian; WANG Liansheng;
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中图分类自然科学现状及发展;
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1. Relationship between acute toxicity to aquatic organism of substituted aromatic compounds and their molecular orbital energy [J] . HUANG Qingguo, ZHAO Yuanhui, ZHANG Aiqian, Chinese science bulletin . 1995,第7期

机译：取代的芳族化合物对水生生物的急性毒性与其分子轨道能量之间的关系
2. Using theoretical solvatochromic parameters in prediction of acute toxicity of substituted aromatic compounds to aquatic organisms [J] . CHEN Jingwen, FENG Liu, ZHAO Yuanhui, Chinese science bulletin . 1996,第9期

机译：使用理论溶剂变色参数预测取代的芳族化合物对水生生物的急性毒性
3. Semi-empirical methods in RedOx potential calculations of substituted aromatic compounds: Parameterizations, solvation models, approximation by frontier molecular orbital energies [J] . Vakulin I. V., Bugaets D. V., Zilberg R. A., Electrochimica Acta . 2019,第期

机译：氧化芳族化合物的氧化还原电位计算中的半经验方法：参数化，溶剂化模型，边防分子轨道能量的近似
4. The Study of Acute Aquatic Ecological Threshold of Silver Nanoparticles Based on the Acute Toxicity of Aquatic Species [C] . Longchao He, Tongzhou Liu International Conference on Energy and Environmental Protection . 2017

机译：基于水生物种急性毒性的银纳米粒子急性水生生态阈值研究
5. Modeling to Predict the Aquatic Toxicity of Neutral Compounds Using Toxic Mode of Action Classification and Linear Free Energy Relationships [D] . Boone, Kathleen Sharon. 2018

机译：使用毒性作用模式分类和线性自由能关系进行建模以预测中性化合物的水生毒性
6. Estimation of the Toxicity of Different Substituted Aromatic Compounds to the Aquatic Ciliate Tetrahymena pyriformis by QSAR Approach [O] . Feng Luan, Ting Wang, Lili Tang, 2018

机译：QSAR方法估算不同取代的芳族化合物对水生纤毛四膜虫的毒性。
7. Artemisia absinthium-borne compounds as novel larvicides: effectiveness against six mosquito vectors and acute toxicity on non-target aquatic organisms [O] . Govindarajan, Marimuthu, Benelli, Giovanni 2016

机译：作为新的杀幼虫剂的蒿蒿b化合物：对抗六种蚊媒的功效以及对非目标水生生物的急性毒性
8. Results of an Acute Oral and an Acute Inhalation Toxicity Study in Rats with Petroleum Distillates, Aromatic Acid and Aromatic Compound Mixture. [R] . 2009

机译：石油馏分，芳香酸和芳香族化合物混合物的急性口服和急性吸入毒性研究结果。

Relationship between acute toxicity to aquatic organism of substituted aromatic compounds and their molecular orbital energy

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