本文選題：QSAR　切入點(diǎn)：重金屬　出處：《中國(guó)環(huán)境科學(xué)研究院》2017年碩士論文

【摘要】：重金屬污染已經(jīng)成為我國(guó)的主要環(huán)境問(wèn)題之一。系統(tǒng)全面的毒性測(cè)試需要消耗大量的人力、物力和生物資源,加之許多介質(zhì)條件下(尤其是海水)的標(biāo)準(zhǔn)毒性測(cè)試方法很不完善,目前重金屬的生物毒性數(shù)據(jù)十分有限,嚴(yán)重制約了水質(zhì)基準(zhǔn)制定和環(huán)境管理工作。定量結(jié)構(gòu)活性相關(guān)(Quantitative structure-activity relationship,QSAR)方法作為現(xiàn)代毒理學(xué)最重要的非實(shí)驗(yàn)手段之一,能夠利用有限的污染物毒性數(shù)據(jù),快速預(yù)測(cè)、評(píng)價(jià)結(jié)構(gòu)類型相似污染物的生物毒性,在水質(zhì)基準(zhǔn)推導(dǎo)和生態(tài)風(fēng)險(xiǎn)評(píng)估中有廣闊的應(yīng)用前景。本研究搜集、篩選了重金屬對(duì)6門8科海洋生物的慢性毒性數(shù)據(jù),通過(guò)線性回歸建立金屬毒性與其理化參數(shù)的QSAR模型,并預(yù)測(cè)了 21種未知金屬的毒性。結(jié)果與物種敏感度分布(Species sensitivity distribution,SSD)法相耦合,推導(dǎo)了保護(hù)海洋水生生物的重金屬慢性水質(zhì)基準(zhǔn)。金屬的毒性不僅與其自身理化參數(shù)有關(guān),還受到水環(huán)境條件的影響。搜集和篩選了不同鹽度、溫度條件下,重金屬對(duì)海洋水生生物的毒性數(shù)據(jù);構(gòu)建基于金屬理化參數(shù)和水環(huán)境條件的QSAR-SSD模型;在此基礎(chǔ)上預(yù)測(cè)了不同溫度、鹽度條件下重金屬的毒性和基準(zhǔn)閾值,并通過(guò)"原位毒性數(shù)據(jù)"得到驗(yàn)證。除了簡(jiǎn)單金屬離子體系之外,本研究還構(gòu)建了預(yù)測(cè)納米金屬氧化物細(xì)胞毒性的nano-QSAR模型。共篩選了 16種納米金屬氧化物對(duì)大腸桿菌的毒性數(shù)據(jù),分析了它們與金屬離子或金屬氧化物納米顆粒的26種理化參數(shù)之間的相關(guān)關(guān)系,構(gòu)建多元線性回歸模型。研究成功預(yù)測(cè)了 51種納米金屬氧化物的毒性,并基于nano-QSAR模型揭示了納米金屬氧化物潛在的毒理學(xué)機(jī)制。綜上所述,本研究基于有限的毒性數(shù)據(jù),構(gòu)建了金屬類無(wú)機(jī)物的QSAR預(yù)測(cè)模型,并率先應(yīng)用于水質(zhì)基準(zhǔn)研究領(lǐng)域,取得了較好的效果,為金屬類污染物的基準(zhǔn)/標(biāo)準(zhǔn)制定,風(fēng)險(xiǎn)評(píng)估和環(huán)境管控提供了理論依據(jù)。
[Abstract]:Heavy metal pollution has become one of the main environmental problems in China.Systematic and comprehensive toxicity testing requires a large amount of manpower, material resources and biological resources. In addition, the standard toxicity test methods under many medium conditions (especially seawater) are not perfect, so the biotoxicity data of heavy metals are very limited.Seriously restricted the water quality standard formulation and the environment management work.As one of the most important non-experimental methods of modern toxicology, quantitative structure-activity correlation structure-activity correlation (QSAR) method can rapidly predict and evaluate the biotoxicity of similar structural pollutants by using limited pollutant toxicity data.It has a broad application prospect in water quality reference derivation and ecological risk assessment.In this study, the chronic toxicity data of heavy metals to marine organisms of 6 phylum and 8 families were collected and screened. The QSAR model of metal toxicity and its physical and chemical parameters was established by linear regression, and the toxicity of 21 unknown metals was predicted.Results coupled with the species sensitivity distribution and species sensitivity distribution method, the chronic water quality criteria for protecting marine aquatic organisms were derived.The toxicity of metals is not only related to their own physical and chemical parameters, but also affected by the water environment.The toxicity data of heavy metals to marine aquatic organisms at different salinity and temperature were collected and screened. The QSAR-SSD model based on the physical and chemical parameters of metals and the water environment conditions was constructed.The toxicity and baseline threshold of heavy metals under salinity were verified by in situ toxicity data.In addition to the simple metal ion system, a nano-QSAR model was constructed to predict the cytotoxicity of nanometallic oxides.The toxicity data of 16 kinds of nanometallic oxides to Escherichia coli were screened. The correlation between them and 26 physical and chemical parameters of metal ions or metal oxide nanoparticles was analyzed and a multivariate linear regression model was established.The toxicity of 51 nanometallic oxides was successfully predicted, and the potential toxicological mechanism of nano-metal oxides was revealed based on nano-QSAR model.To sum up, based on the limited toxicity data, the QSAR prediction model of metallic inorganic compounds was constructed, and the model was first applied in the field of water quality benchmark research, which achieved good results and was used to establish the standard / standard for metal pollutants.Risk assessment and environmental control provide theoretical basis.
【學(xué)位授予單位】：中國(guó)環(huán)境科學(xué)研究院
【學(xué)位級(jí)別】：碩士
【學(xué)位授予年份】：2017
【分類號(hào)】：X171.5

【參考文獻(xiàn)】

相關(guān)期刊論文 前10條

1 王艷麗;丁琳;姚晨婕;李晨晨;邢曉軍;黃雅男;顧天驕;吳明紅;;金屬氧化物納米顆粒生物毒性效應(yīng)及毒性機(jī)理研究進(jìn)展(英文)[J];Science China Materials;2017年02期

2 毋峗;王文雄;;汞在海洋浮游植物中的生物累積和毒性效應(yīng)[J];生態(tài)毒理學(xué)報(bào);2014年05期

3 王振;金小偉;王子健;;銅對(duì)水生生物的毒性:類群特異性敏感度分析[J];生態(tài)毒理學(xué)報(bào);2014年04期

4 李會(huì)仙;張瑞卿;吳豐昌;郭廣慧;馮承蓮;;中美淡水生物區(qū)系中汞物種敏感度分布比較[J];環(huán)境科學(xué)學(xué)報(bào);2012年05期

5 張瑞凌;魏云波;劉書花;李福偉;王興民;;我國(guó)重金屬污染現(xiàn)狀及其微生物處理方法研究進(jìn)展[J];現(xiàn)代農(nóng)業(yè)科技;2011年20期

6 孔祥臻;何偉;秦寧;何s標(biāo)，

本文編號(hào)：1710638