本文選題：離子液體　切入點(diǎn)：秀麗線蟲　出處：《中國(guó)科學(xué)技術(shù)大學(xué)》2017年碩士論文　論文類型：學(xué)位論文

【摘要】：離子液體因具有良好的熱穩(wěn)定性、化學(xué)穩(wěn)定性和導(dǎo)電性等獨(dú)特的理化性能被普遍作為傳統(tǒng)揮發(fā)性有機(jī)溶劑的綠色替代物以及新型環(huán)保材料廣泛應(yīng)用于物理、化學(xué)、生物等各種領(lǐng)域。但是,隨著離子液體的廣泛應(yīng)用,其對(duì)于水生生物、細(xì)胞、植物、動(dòng)物的毒性也逐步凸顯。目前關(guān)于離子液體的毒性測(cè)定實(shí)驗(yàn)往往耗時(shí)久、成本高,因此,建立有效預(yù)測(cè)離子液體毒性的模型對(duì)離子液體的毒性研究至關(guān)重要。本論文以秀麗線蟲作為模式生物,考察了咪唑類離子液體對(duì)秀麗線蟲的急性毒性,使用遺傳函數(shù)算法(GFA)和多元線性回歸(MLR)方法構(gòu)建了咪唑類離子液體毒性預(yù)測(cè)的QSAR模型。本文的主要研究?jī)?nèi)容及研究結(jié)果如下:1.測(cè)定了 30種咪唑類離子液體對(duì)秀麗線蟲的急性致死毒性。實(shí)驗(yàn)所得的咪唑類離子液體對(duì)線蟲的24小時(shí)半致死濃度LC50值在2.35E-05 mol/L至2.89E-01 mol/L之間,線蟲死亡率與咪唑類離子液體的毒性之間存在明顯劑量效應(yīng)關(guān)系,并且取代烷基鏈的長(zhǎng)度是咪唑類離子液體毒性的重要影響因素之一。同為鹵素的溴與氯作為陰離子時(shí),烷基鏈鏈長(zhǎng)較短時(shí)溴鹽類比氯鹽類離子液體毒性大,但隨著烷基鏈長(zhǎng)度的增加二者的毒性差別逐漸減小,說(shuō)明此時(shí)取代烷基的長(zhǎng)度對(duì)毒性起決定性作用。其他很多陰離子對(duì)咪唑類離子液體的毒性都有較大影響。2.進(jìn)行了預(yù)測(cè)咪唑類離子液體毒性的定量構(gòu)效關(guān)系(QSAR)研究。先使用GFA分別對(duì)一系列不同陽(yáng)離子的咪唑類離子液體和不同陰離子的咪唑類離子液體構(gòu)建了預(yù)測(cè)咪唑類離子液體毒性的QSAR模型;再將GFA與MLR相結(jié)合,用GFA篩選出了四個(gè)與咪唑類離子液體結(jié)構(gòu)相關(guān)的合適的描述符,用MLR構(gòu)建多元線性回歸方程,從而得出預(yù)測(cè)咪唑類離子液體毒性的QSAR模型。根據(jù)兩種模型的預(yù)測(cè)值與實(shí)驗(yàn)值的吻合度以及模型的內(nèi)部驗(yàn)證與外部驗(yàn)證,結(jié)果顯示出模型有很好的穩(wěn)定性與很強(qiáng)的預(yù)測(cè)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.
【學(xué)位授予單位】：中國(guó)科學(xué)技術(shù)大學(xué)
【學(xué)位級(jí)別】：碩士
【學(xué)位授予年份】：2017
【分類號(hào)】：X171.5;O645.1

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