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邻苯二甲酸酯类污染物的风险预测与控制技术探讨
论文作者:童鞋论文网  论文来源:www.txlunwenw.com  发布时间:2020/11/18 14:54:24  

摘要:科学技术的发展带动着有机化合物的生产应用,并广泛应用于各大产业中,其中大部分有机化合物通过自然界的物质循环进入环境介质以及人体当中。大多数有机物具有生殖毒性、内分泌干扰性和“三致”效应等,因此对这些有机化合物进行生态风险评估是保护生态环境和人类免受危害的重要方法。相关研究表明,目前绝大多数化学品缺少生态毒性数据、物化性质数据、人体健康数据等特征信息,存在着巨大的数据缺口。传统生物实验方法获得化合物特征信息需要耗费大量时间和资源,无法满足快速测定大批化合物的需求。定量构效关系(Quantitative Structure-Activity Relationship,QSAR)是一种能合理获取特征数据的理论化学方法,可直接以化合物分子结构来预测其对应的特性、行为等数据。目前这种方法已遍及于生态毒理学、生物信息学等科学领域。

在采用这种方法预测化合物毒性之后,对有机污染物在水污染中的降解效果研究也同样重要。近年来,用于去除有机物污染物的高级氧化技术在污水处理方面的效果较好,关注的人也越来多。

本研究将邻苯二甲酸酯类化合物(Phthalate Esters,PAEs)作为研究对象,因为这类物质便宜且用途广但对人体健康易造成较大危害。国际经合组织(Organization for Economic Co-operation and Development,OECD)的QSAR建模导则预测了PAEs对水蚤的生态毒性值。通过建立QSAR模型预测邻苯二甲酸二丁酯(Di-n-butyl phthalate,DBP)对水蚤的急性毒性值;同时采用紫外和加热两种方式活化过硫酸钠降解DBP,分别研究了这两种方法降解污染物的一级反应动力学,对降解过程各因素(DBP浓度值、氧化剂浓度、温度、酸碱度等)的影响进行探讨。

研究结果表明,PAEs对水蚤毒性的定量构效关系模型稳定可靠, DBP毒性的预测值与他人实验测得的参数相差很小,有优秀的预测效果;采用紫外和热活化过硫酸盐方式降解DBP均具有良好的降解效果,且降解反应速率随过硫酸盐投加量的增加而增加;采用紫外活化方式时,在一定范围内,紫外辐照光越强去除污染物的效率越强;此外,还通过GC-MS测定出4种DBP降解后的中间产物,并用QSAR模型预测其毒性值,发现紫外活化方式降解DBP对环境的危害较小。使用热活化方式时,降解效果随温度升高而增加。在紫外/过硫酸钠和热/过硫酸钠水溶液体系中,常会受到pH值、阴离子等因素的干扰,对降解反应有一定影响。在两种活化体系中,中性条件对DBP都有良好的降解效果。在紫外/过硫酸钠反应体系中溶液中,除了HCO3-对反应有抑制效果外,其余阴离子对DBP降解反应几乎没有影响。两种体系整体比较来看,紫外/过硫酸钠体系要比热/过硫酸钠体系降解效果更佳。

关键词:定量构效关系;毒性;活化过硫酸盐;邻苯二甲酯;高级氧化

Abstract: With the development of science and technology, more and more organic compounds are widely used in daily chemical industry, plastic industry, electronics industry and other industries. Most of these organic compounds enter the environmental medium and human body through the circulation of substances in nature. Some organic substances have reproductive toxicity, developmental toxicity, endocrine disruption and carcinogenic mutagenic effects. Therefore, ecological risk assessment of these organic compounds is an important method to protect the ecological environment and humans from harm. Related research shows that the vast majority of chemicals currently lack ecotoxicity data, physicochemical property data, human health data and other feature information, and there is a huge data gap. Obtaining compound characteristic information by traditional biological experiments requires a lot of time and resources, and it is difficult to meet the needs of a large number of compounds for short-term determination. QSAR is a theoretical chemistry method that can efficiently obtain characteristic data. It can accurately predict the physicochemical properties, ecotoxicity, and environmental behavior of a compound based on the molecular structure of the compound. At present, domestic and foreign researchers have widely used this prediction method in toxicology, environmental chemistry, bioinformatics and other scientific fields.

After using this method to predict the toxicity of compounds, it is equally important to study the degradation effect of organic pollutants in water pollution. In recent years, advanced oxidation technology has been used for the removal of organic pollutants with the advantages of good degradation effect and wide application range. More and more water treatment researchers have begun to pay attention to and study the application effect of this technology in the field of sewage treatment.

This study takes Phthalate Esters, a widely used, low-cost, but harmful to human health as the research object, based on the QSAR modeling guidelines of the Organization for Economic Co-operation and Development to construct the predicted compound's ecological toxicity value to Daphnia Common model. Select Dibutyl phthalate as the target pollutant, and predict the acute toxicity value of DBP to Daphnia through the established QSAR model; At the same time, ultraviolet and heating were used to activate sodium persulfate to degrade DBP. The first-order reaction kinetics of these two methods for degrading pollutants were studied, and the effects of a series of factors on the degradation process were discussed, including the initial concentration of pollutants, oxidants Dosage, temperature, pH, etc.

The results show that the quantitative structure-activity relationship model of phthalate toxicity to Daphnia is stable and reliable, the predicted value of DBP toxicity is not much different from the measured value, and the prediction effect is good; The degradation of DBP by two methods of activated sodium persulfate degradation is relatively good, and they are in line with the first-order kinetics of degradation reactions; Increasing the amount of persulfate added in the reaction process can improve the degradation reaction efficiency; When the ultraviolet activation method is adopted, the degradation rate of pollutants can be effectively improved with the increase of ultraviolet irradiation light intensity; In addition, four intermediate products of DBP degradation were measured by GC-MS, and their toxicity values were predicted by the QSAR model. It was found that the degradation of DBP by UV activation is less harmful to the environment. With thermal activation, the degradation effect increases with increasing temperature. In the ultraviolet/sodium persulfate and hot/sodium persulfate aqueous solution systems, the pH value, anions and other factors often interfere with the degradation reaction.

Key words: Quantitative structure-activity relationship; toxicity; activated persulfate; phthalate esters; advanced oxidation

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