离子液体对秀丽线虫急性毒性的模型预测

发布时间：2018-03-19 22:41

本文选题：离子液体　切入点：秀丽线虫　出处：《中国科学技术大学》2017年硕士论文　论文类型：学位论文

【摘要】：离子液体因具有良好的热稳定性、化学稳定性和导电性等独特的理化性能被普遍作为传统挥发性有机溶剂的绿色替代物以及新型环保材料广泛应用于物理、化学、生物等各种领域。但是,随着离子液体的广泛应用,其对于水生生物、细胞、植物、动物的毒性也逐步凸显。目前关于离子液体的毒性测定实验往往耗时久、成本高,因此,建立有效预测离子液体毒性的模型对离子液体的毒性研究至关重要。本论文以秀丽线虫作为模式生物,考察了咪唑类离子液体对秀丽线虫的急性毒性,使用遗传函数算法(GFA)和多元线性回归(MLR)方法构建了咪唑类离子液体毒性预测的QSAR模型。本文的主要研究内容及研究结果如下:1.测定了 30种咪唑类离子液体对秀丽线虫的急性致死毒性。实验所得的咪唑类离子液体对线虫的24小时半致死浓度LC50值在2.35E-05 mol/L至2.89E-01 mol/L之间,线虫死亡率与咪唑类离子液体的毒性之间存在明显剂量效应关系,并且取代烷基链的长度是咪唑类离子液体毒性的重要影响因素之一。同为卤素的溴与氯作为阴离子时,烷基链链长较短时溴盐类比氯盐类离子液体毒性大,但随着烷基链长度的增加二者的毒性差别逐渐减小,说明此时取代烷基的长度对毒性起决定性作用。其他很多阴离子对咪唑类离子液体的毒性都有较大影响。2.进行了预测咪唑类离子液体毒性的定量构效关系(QSAR)研究。先使用GFA分别对一系列不同阳离子的咪唑类离子液体和不同阴离子的咪唑类离子液体构建了预测咪唑类离子液体毒性的QSAR模型;再将GFA与MLR相结合,用GFA筛选出了四个与咪唑类离子液体结构相关的合适的描述符,用MLR构建多元线性回归方程,从而得出预测咪唑类离子液体毒性的QSAR模型。根据两种模型的预测值与实验值的吻合度以及模型的内部验证与外部验证,结果显示出模型有很好的稳定性与很强的预测能力。
[Abstract]:Ionic liquids have been widely used in physics and chemistry because of their excellent thermal stability, chemical stability and electrical conductivity as green substitutes for traditional volatile organic solvents and new environmental protection materials. However, with the wide application of ionic liquids, the toxicity of ionic liquids to aquatic organisms, cells, plants and animals is becoming increasingly prominent. It is very important to establish an effective model to predict the toxicity of ionic liquids. In this paper, the acute toxicity of imidazole ionic liquids to nematodes was investigated. The QSAR model for predicting the toxicity of imidazole ionic liquids was constructed by genetic function algorithm (GFAA) and multivariate linear regression (MLR) method. The main contents and results of this paper are as follows: 1. 30 imidazole ionic liquids pairs were determined. Acute lethal toxicity of nematode. The LC50 values of the 24 hour lethal concentration of imidazole ionic liquids to nematodes ranged from 2.35E-05 mol/L to 2.89E-01 mol/L. There is a significant dose-effect relationship between the mortality of nematodes and the toxicity of imidazole ionic liquids, and the length of substituted alkyl chains is one of the important factors affecting the toxicity of imidazole ionic liquids. When the chain length of alkyl chain is shorter, the toxicity of bromine salts is greater than that of chloride ionic liquids, but with the increase of alkyl chain length, the toxicity difference between them decreases gradually. It shows that the length of substituted alkyl plays a decisive role in toxicity. Many other anions have great influence on the toxicity of imidazole ionic liquids. 2. The quantitative structure-activity relationship for predicting the toxicity of imidazole ionic liquids has been studied. Firstly, GFA was used to construct a QSAR model to predict the toxicity of imidazolium ionic liquids and imidazole ionic liquids with different cationic and different anions, respectively. By combining GFA with MLR, four suitable descriptors related to the structure of imidazole ionic liquids were screened by GFA, and the multivariate linear regression equation was constructed by MLR. The QSAR model for predicting the toxicity of imidazole ionic liquids is obtained. According to the agreement between the predicted values of the two models and the experimental values, as well as the internal and external verification of the models, the results show that the model has good stability and strong predictive ability.
【学位授予单位】：中国科学技术大学
【学位级别】：硕士
【学位授予年份】：2017
【分类号】：X171.5;O645.1

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