Quantitative structure - activity study on the reductivedehalogenation potency of the halogenated aromatics

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环境化学中有机化合物毒性的QSAR研究方法

定量结构—活性相关 (QSAR)研究具有重要的理论和实际意义。在前人大量相关研究的基础上分析了目前国内外普遍实用的七种QSAR研究方法 ,并讨论了各方法的优缺点及适用范围 ,以利于各方法的进一步推广。同时简要介绍了QSAR的发展趋势。     

Quantitative structure activity relationships for carp kidney ATPase endpoint

ＩｎｔｒｏｄｕｃｔｉｏｎＭｏｓｔｏｆｎｉｔｒｏａｒｏｍａｔｉｃｓａｒｅｉｍｐｏｒｔａｎｔｅｎｖｉｒｏｎｍｅｎｔａｌｐｏｌｌｕｔａｎｔｓ.ＴｈｅｃａｒｐｉｓｔｈｅｍａｊｏｒｅｃｏｎｏｍｉｃｆｉｓｈｉｎＣｈｉｎａａｎｄｉｓｏｎｅｏｆｔｈｅｆｉｖｅｓｔａｎ?..     

支持向量机用于芳烃类化合物对芳烃受体亲和性QSAR研究

尝试将支持向量机(SVM)应用于3种典型芳烃类环境毒物(PCDD,PCDF和PCB)定量构效关系研究,通过对芳烃受体亲和性考察,结果发现该组样本的生物活性在一定程度上与分子电性距离矢量具有非线性联系.SVM对内部和外部样本都具良好稳定性能和预测能力:所得模型拟合、交叉检验、外部预测复相关系数及均方根误差分别为R2cum=0.922、Q2cum=0.825、Q2ext=0.834和RMSext=0.531将其与文献报道及多元线性回归、偏最小二乘、人工神经网络进行比较,结果表明对小样本、非线性问题SVM具较强拓展性及泛化能力,故在环境毒物评价和控制中具有广阔应用前景.     

多氯酚QSAR数值模型比较研究

应用多元线性回归分析和新近发展起来的人工神经网络方法进行了一类重要环境污染物多氯酚的定量构效关系研究，并用所建立的模型进行毒性预报，计算值与实验值的比较表明，前的相关系数约为０．９２，后的相关系数约为０．９９．后的百分误差地明显小于前，后的预报能力略好于前，中还讨论了后优于前的的原因。     

苯胺类化合物在不同pH值下对大型蚤的急性毒性及QSAR研究

测定了13种苯胺类化合物在不同pH下（6．0，7．8，9．0）对大型蚤（Daphnia magna)的24h半数活动抑制浓度24h-1C50，应用三种理化参数logP,TSA和pKa，对毒性数据进行了定量构效关系（QSARs)研究，并在此基础上初步探讨了苯胺类化合物的毒性机制。     

持久性有机污染物(POPs)及其生态毒性的研究现状与展望

持久性有机污染物(POPs)是一类具有持久性、易于生物富集、对人和生物具有毒性的有机污染物质。POPs已成为全球关注的热点问题，它们对人和生物具有免疫毒性、内分泌毒性、生殖发育影响、致癌性以及其它一些毒性效应。因此应加强POPs生态毒性的研究。     

环境化学中的QSAR研究方法

环境化学中的定量结构-活性相关（QSAR）研究具有重要的理论和实际意义，介绍了QSAR方法的历史和发展过程，及QSAR方法的研究体系，同时对QSAR发展趋势进行了展望。     

QSAR trout toxicity models on aromatic pesticides

The pesticides originally designed to kill target organisms are dangerous for many other wild species. Since they are applied directly to the environment, they can easily reach the water basins and the topsoil. A dataset of 125 aromatic pesticides with well-expressed aquatic toxicity towards trout was subjected to quantitative structure activity relationships (QSAR) analysis aimed to establish the relationship between their molecular structure and biological activity. A literature data for LC₅₀ concentration killing 50% of fish was used. In addition to the standard 2D-QSAR analysis, a comparative molecular field analysis (CoMFA) analysis considering the electrostatic and steric properties of the molecules was also performed. The CoMFA analysis helped the recognition of the steric interactions as playing an important role for aquatic toxicity. In addition, the transport properties and the stability of the compounds studied were also identified as important for their biological activity.     

Novel application of the CORAL software to model cytotoxicity of metal oxide nanoparticles to bacteria Escherichia coli

Convenient to apply and available on the Internet software CORAL (http://www.insilico.eu/CORAL) has been used to build up quantitative structure-activity relationships (QSAR) for prediction of cytotoxicity of metal oxide nanoparticles to bacteria Escherichia coli (minus logarithm of concentration for 50% effect pEC50). In this study six random splits of the data into the training and test set were examined. It has been shown that the CORAL provides a reliable tool that could be used to build up a QSAR of the pEC50.