包信¹,
张栩嘉^1,,,
赵元慧²
1. 哈尔滨师范大学 地理科学学院, 哈尔滨 150028;
2. 东北师范大学 环境学院, 长春 130024

作者简介: 包信(1989-),女,硕士研究生,研究方向为水生生态毒理学,E-mail:317499292@qq.com.

通讯作者: 张栩嘉,zhangxj957@nenu.edu.cn ;

基金项目: 黑龙江省自然科学基金(C201022)
哈尔滨师范大学博士启动基金项目(kxb201314)


中图分类号: X171.5

The Toxicities of Ionized Organic Compounds to Daphnia magna and QSAR Study

Bao Xin¹,
Zhang Xujia^1,,,
Zhao Yuanhui²
1. College of Geographical Sciences, Harbin Normal University, Harbin 150028, China;
2. School of Environmental, Northeast Normal University, Changchun 130024, China

Corresponding author: Zhang Xujia,zhangxj957@nenu.edu.cn ;

CLC number: X171.5

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摘要:取代苯酚、苯胺和苯甲酸类化合物是在环境水体中具有较强生物毒性的芳香族可离子化有机化合物，它们在水体中对水生生物和水生生态系统都有较大危害。测定此类化合物在pH值为6、7.8和9的条件下对大型溞的24 h急性毒性，计算化合物在不同pH值条件下的中性态分子所占比例F₀。研究毒性与F₀的相关性，结果表明F₀对取代苯酚和苯甲酸类化合物的毒性的影响较大而对取代苯胺毒性的影响很小。对于卤代苯甲酸类化合物，毒性与疏水性的相关性较好，但是羟基苯甲酸类化合物的毒性与疏水性参数的相关性很差，引入量子化学参数E_HOMO和取代羟基个数N_OH，可以改进苯甲酸类化合物的模型的质量。
关键词: 可离子化有机污染物/
大型溞/
急性毒性/
QSAR

Abstract:The ionization organic compounds of substituted phenols, anilines and benzoic acids are ubiquitous with strong biotoxicity in environmental water and quite harmful to aquatic organisms and aquatic ecosystems. The 24 h acute immobilization toxicity of the three kinds of compounds was determined for the freshwater crustacean Daphnia magna under the condition of pH equal to 6, 7.8 and 9 respectively. The proportion of neutral form (F₀) was consequently calculated for the three kinds of compounds at three different pH conditions. Based on the correlation between toxicity and F₀, the results showed that it was an important influencing factor of ionization to the toxicity of phenols; and neutral form accounts for absolute advantage, so the effect of ionization on anilines was smaller than phenols. The correlation between the toxicity of halogenated benzoic acids and hydrophobicity parameter was strong, while the correlation between the toxicity of hydroxyl benzoic acids and hydrophobicity parameter was much weaker. Moreover, the results suggested that inclusion of E_HOMO and the number of hydroxyl (N_OH) with log K_OW can improve the determinate coefficient of the models.
Key words:ionized organic compounds/
Daphnia magna/
acute toxicity/
QSAR.