| 摘要: |
| 1997年3月，利用QSAR构效关系分析方法和计算模拟手段，对中国沿海地区常用的11种有机磷农药对海洋亚心形扁藻的半数抑制浓度进行研究。建立有机磷农药对海洋扁藻致毒效应的QSAR模型：lg(1/EC50)=0.193 lgP-0.08(lgP)2 + 1.10σ3 + 0.292 1X-0.164 (n=11，S＝20，R＝0.9606); lg(1/EC50)=0.191 lgP-0.09(lgP)2 + 1.09σ3 + 0.291 1X-0.144 (n＝11，S＝30，R＝0.9606)。模型分析表明，有机磷农药的毒性大小主要受亲脂性、电子密度和立体结构的影响，也是多个因素综合作用的结果。一般说来，有机磷农药亲脂性越强，电于密度越大，立体结构越复杂，对扁藻的致毒效应越大。所建模型不仅相关性较高，而且依此模型估算的EC50预测值与实验值基本相符。说明QSAR分析可以引入到海洋环境毒理领域，作为评价和预测某些有机污染物对海洋生物伤害性的有效方法之一。研究还发现，模型的系数和常数除与物种有关外，是与环境因子-盐度等有关的函数，可以由阐述定量结构-活性相关性扩展到阐述定量环境-结构-活性相关性。 |
| 关键词: QSAR 有机磷农药 扁藻 结构 半数抑制浓度 |
| DOI： |
| 分类号: |
| 基金项目:国家攀登计划B资助资助项目，PD B-6-7-1号 |
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| APPLICATIONA OF QSAR TO THE STRUCTURES AND TOXICITIES OF 11 ORGANIC PHOSPHORUS PESTICIDES FOR MARINE PLATYMONAS |
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ZoU Li, LI Yong-qi
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College of Marine Life Sciences, Ocean University of Qingdao, Qingdao, 266003
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| Abstract: |
| Interrelationships between the structures of 11 organic phosphorus pesticide which are often used in the coastal area of China, and the half effective concentration of marine Platymonas, were studied by the methods of QSAR and computer analysis in October, 1996. The result can be summarized by lg(1/EC50)=0.193 lgP-0.08(lgP)2 + 1.10σ3 + 0.292 1X-0.164 (n=11, S=20, R=0.9606), and lg(1/EC50)=0.191 lgP-0.09(lgP)2 + 1.09σ3 + 0.291 1X-0.144 (n=11, S=30, R=0.9606), where S is salt content and R is coefficience. An analysis on the basis of the model shows that the toxicities of organic phosphorus pesticides are controlled by the close ability to ester, electron density and space structure, they are also affected by other factors. A large partition coefficient (lgP), is associated with strong off-water abilities, a large substituent constant (σ) expressing the electronic effect and a complicated molecular connectivity (1X); these have a serious poisonous effect.
The QSAR analysis can be applied to the marine environment toxicity field, and be used as an effective method for the assessment and forecasting of the hazard abilities of some contaminate organic compounds for marine cultures. The coefficients and constants from the models are associated with environmental factors, such as the salt content and algae species; therefore, the QSAR method can be used not only for the analysis of quantitative structure-activity relationship, but also for the analysis of quantitative environmental-structure-activity relationship (QESAR). |
| Key words: QSAR, Organic phosphorus pesticide, Platymonas, Structure, Half effective concentration |
