硝基芳烃对呆鲦鱼急毒性的DFT研究

对20种硝基芳烃化合物进行DFT-B3LYP/6-311G**水平全优化计算。据所得量子化学参数建立硝基芳烃对呆鲦鱼急毒性(-lg LC50)的QSAR模型,采用内部及外部双重验证的办法深入分析和检验模型的稳健性。最佳模型的复相关系数(R2)、去一法(LOO)交互检验复相关系数(R2cv)、外部预测样本复相关系数(R2ext)分别为0.927、0.915和0.877,故所建立QSAR模型的稳定性和预测能力良好。结果表明:硝基芳烃化合物的毒性主要由分子最低空轨道能(ELUMO)、分子总能量(ET)和氢原子所带的最高正电荷(QH+)决定。     

25%吡蚜·噻虫嗪悬浮剂对环境生物的毒性与安全性评价

采用《化学农药环境安全评价试验准则》规定的方法,对25%吡蚜·噻虫嗪悬浮剂进行环境生物—鱼、蜂、鸟、蚕的急性毒性测定。结果表明,25%吡蚜·噻虫嗪悬浮剂对鱼96h的LC50值为60.2mg/L,对蜂48h的LC50值为2.16mg/L,对鸟7d的LD50值>1000mg/(kgav.),对二龄期家蚕96h的LC50值为28.6mg/L。提示25%吡蚜·噻虫嗪悬浮剂对鱼类、鸟类的毒性为低毒,对家蚕的毒性为中毒,对蜜蜂的毒性为高毒。     

苯酚类化合物对运河水中混合菌急性毒性以及QSAR研究

通过实验,测定了三种取代苯酚的急性毒性24h—-logIC50,并通过对11种理化参数进行因子分析和逐步回归分析,建立了毒性指标-logIC50对(TSA)2和△Hf两参数的QSAR预测模型,表明取代苯酚类化合物毒性的大小主要取决于分子的化学活性和分子结构的稳定性。     

含苯环化合物结构与毒性关系研究

将化合物中非氢原子进行分类,进而建立非氢原子之间的关系作为化合物结构描述符。对部分含苯环化合物的结构进行了参数化表征,采用多元线性回归(MLR)以及逐步回归(SMR)方法成功构建了该类化合物毒性预测的QSAR模型。模型的相关系数(R)分别为0.914,标准误差(SD)为0.304。模型拟合效果好,预测能力强,对于有机化合物的结构-性质关系研究具有一定的参考价值。     

1,3,5-三嗪-2,4-二酮类抗植物病毒剂的QSAR研究

计算了20个1,3,5-三嗪-2,4-二酮类化合物的最高占据轨道能级、最低空轨道能级、摩尔折射率、clogP等结构和量子化学参数,对化合物的抗病毒活性(pI50)进行了定量结构-活性关系(QSAR)研究,建立了相应的QSAR方程,r为0.925,F为24.19.通过该方程可推测化合物的抗病毒活性大小主要取决于其疏水性质和立体因素.同时利用上述方程对化合物的抗病毒活性进行了理论预测,结果表明该方程具有较高的活性预测作用.     

苯对海洋水生生物的急性毒性

研究了苯对黄姑鱼、菲律宾蛤和脊尾白虾三种常见海洋经济生物的急性毒性。通过苯对海洋水生生物的毒性反应和急性毒性实验数据,通过统计24 h、48 h、72 h和96 h的死亡率(%)、半致死浓度(LC_(50))和LC_(50) 95%置信区间,结果表明苯对三种海洋水生生物的急性毒性顺序依次为:脊尾白虾黄姑鱼菲律宾蛤。计算研究结果如下:苯对鱼类和贝类的毒性为低毒,苯对虾类的毒性为高毒。苯对三种海洋水生生物的急性毒性顺序依次为:脊尾白虾黄姑鱼菲律宾蛤。     

植物生长调节剂菊乙胺酯的毒理试验

采用经口、经皮、眼刺激、皮肤试验方法,研究植物生长调节剂菊乙胺酯(WD-5)的毒性作用。结果表明,菊乙胺酯经口急性毒性LD50大于500 mg/kg,经皮急性毒性LD50大于2500 mg/kg,按农药急性毒性分级标准判定为低毒级化合物。对家兔皮肤无刺激性,对家兔眼睛在涂药后4 s冲洗的条件下呈现轻度刺激性。     

氨氮对海水贝、鱼类的毒性研究

主要针对氨氮对海水贝、鱼类的毒性进行了研究,用室内模拟实验进行毒性试验,报道了不同pH环境条件下,氨氮对泥蚶、文蛤、鲻鱼、鲫鱼的LC50值,探讨了非离子氨以及其他因素对这些生物的作用。pH为8.6的条件下,文蛤、泥蚶17、30天的非离子氨LC_(50)为1.25、0.95mg/L;pH为8.01的条件下,文蛤、泥蚶的18、11天的非离子氨LC_(50)为0.91、0.46mg/L。对处理有关的污染事故和评价海洋环境方面具有重要的实用价值和参考作用。     

三唑磷对浙江沿岸海域水生生物的影响

通过急性毒性试验,得出三唑磷对浙江沿岸海域常见藻类、浮游动物、虾蟹类、贝类、鱼类的EC50和LC50数据,据此判定浮游动物桡足类和轮虫对三唑磷农药最为敏感,依次为虾类、鱼类、蟹类,最不敏感的是贝、藻类。     

卤代苯对呆头鱼、发光菌急性毒性的构效关系研究

基于分子拓扑邻接矩阵,计算了11种卤代苯的分子形状指数（K_m）。通过最佳变量子集回归方法,建立了11种上述化合物对发光菌和呆头鱼等急性毒性(pC₅₀:pEC₅₀,pLC₅₀)的QSAR模型。对于发光菌的pEC₅₀模型的判定系数（R²）和校正判定系数R_adj²依次为0.884和0.855,相应呆头鱼pLC₅₀模型为0.897和0.871。经R²,R_adj²等检验,上述模型具有令人满意的稳健性和预测能力。     

SPSS软件在有机毒物毒性数据分析中的应用

水环境中有机污染物种类繁多但毒性资料缺乏。本文应用SPSS统计学软件,对文献报导的29个取代苯类化合物对发光菌的急性毒性数据进行线性回归,建立化合物结构与毒性的相关方程,并应用该软件对方程的稳健性和可靠性进行检验,得到了相关性和稳健性均良好的构效关系模型,用以预测同类污染物对水生生物的毒性。     

Biological effects of solvent extraction chemicals on aquatic organisms

Aquatic environments are the main recipient for chemicals lost from solvent extraction plants. Therefore, the toxicity of these chemicals to aquatic organisms must be considered. So far the effects of solvent extraction chemicals on aquatic organisms have been underestimated. The toxicity of some commonly employed solvent extraction chemicals to a green alga, Chlorella emersonii, a fish, Salmo gairdneri, and two cellulose-degrading bacteria, Cellulomonas sp. and Sporocytophaga myxococcoides, are reported. For most aliphatic amines studied (Primene JM-T, Amberlite LA-1, Adogen 283, Alamine 336 and Aliquat 336) inhibition of growth (algae and bacteria) and mortality of fish are shown at nominal concentrations below 1 mg dm^?3 (EC₅₀^s and LC₅₀^s). Other chemicals tested (Adogen 383, TBP, HDEHP, NA SUL AS-50, LIX 64N, Versatic 10 and 2-ethylhexanol) are less toxic, having EC₅₀^s for inhibition of growth and/or LC₅₀^s between 0.3 and 100 mg dm^?3. The acute toxicity to fish is shown to be dependent on ambient temperature for all chemicals studied. Solvent extraction chemicals spread into the environment have the potential to produce toxic effects on aquatic organisms. It is therefore recommended that the status of aquatic life in natural waters receiving solvent extraction chemicals is monitored.     

Quantitative Structure-Activity Relationship (QSAR) Studies on the Toxic Effects of Nitroaromatic Compounds (NACs): A Systematic Review

Nitroaromatic compounds (NACs) are ubiquitous in the environment due to their extensive industrial applications. The recalcitrance of NACs causes their arduous degradation, subsequently bringing about potential threats to human health and environmental safety. The problem of how to effectively predict the toxicity of NACs has drawn public concern over time. Quantitative structure–activity relationship (QSAR) is introduced as a cost-effective tool to quantitatively predict the toxicity of toxicants. Both OECD (Organization for Economic Co-operation and Development) and REACH (Registration, Evaluation and Authorization of Chemicals) legislation have promoted the use of QSAR as it can significantly reduce living animal testing. Although numerous QSAR studies have been conducted to evaluate the toxicity of NACs, systematic reviews related to the QSAR modeling of NACs toxicity are less reported. The purpose of this review is to provide a thorough summary of recent QSAR studies on the toxic effects of NACs according to the corresponding classes of toxic response endpoints.     

K?ln-Timi?oara Molecular Activity Combined Models toward Interspecies Toxicity Assessment

Aiming to provide a unified picture of computed activity – quantitative structure activity relationships, the so called Köln (ESIP-ElementSpecificInfluenceParameter) model for activity and Timisoara (Spectral-SAR) formulation of QSAR were pooled in order to assess the toxicity modeling and inter-toxicity correlation maps for aquatic organisms against paradigmatic organic compounds. The Köln ESIP model for estimation of a compound toxicity is based on the experimental measurement expressing the direct action of chemicals on the organism Hydractinia echinata so that the structural influence parameters are reflected by the metamorphosis degree itself. As such, the calculation of the structural parameters is absolutely necessary for correct evaluation and interpretation of the evolution of M(easured) and the C(computed) values. On the other hand, the Timişoara Spectral-SAR analysis offers correlation models and paths for H.e. species as well as for four other different organisms with which the toxicity may be inter-changed by means of the same mechanism of action induced by certain common chemicals.     

定量构效关系在化合物性质研究中的应用

概述了定量构效关系（QSPR/QSAR）的基本原理以及定量构效关系在化合物性质研究中的应用,重点介绍了定量构效关系在化合物毒性、水溶性和LogPow等方面的应用。     

助溶剂对发光菌生物毒性测试的影响

引言 利用生物监测对环境中污染物进行风险评价是目前环境科学技术领域中的研究热点问题[1].由于发光菌进行毒性测试具有快速、灵敏、简便、价廉等优点,自20世纪70年代开始应用以来,就一直被广泛地作为指示生物.     

Toxicology and hygiene assessment of production operations for synthetic fibers and products as a necessary aspect of occupational safety

This paper is devoted to a major area of concern and an approach for hygiene and toxicology studies allowing us to estimate the potential risk to workers from chemicals and to recommend protective measures aimed at preservation of health. We present tentative safe exposure levels in atmospheric air and maximum permissible concentrations in the workplace for a number of chemicals, obtained as a result of toxicology animal studies. We demonstrate the capabilities of a method for rapid assessment in vitro of the general acute toxicity on the AT-05 image analyzer.     

Searching for “Environmentally-Benign” Antifouling Biocides

As the result of the ecological impacts from the use of tributyltins (TBT) in shipping, environmental legislation for the registration of chemicals for use in the environment has grown to a monumental challenge requiring product dossiers to include information on the environmental fate and behavior of any chemicals. Specifically, persistence, bioaccumulation and toxicity, collectively known as PBT, are properties of concern in the assessment of chemicals. However, existing measurements of PBT properties are a cumbersome and expensive process, and thus not applied in the early stages of the product discovery and development. Inexpensive methods for preliminary PBT screening would minimize risks arising with the subsequent registration of products. In this article, we evaluated the PBT properties of compounds reported to possess anti-fouling properties using QSAR (quantitative structure-activity relationship) prediction programs such as BIOWIN™ (a biodegradation probability program), KOWWIN™ (log octanol-water partition coefficient calculation program) and ECOSAR™ (Ecological Structure Activity Relationship Programme). The analyses identified some small (M_r < 400) synthetic and natural products as potential candidates for environmentally benign biocides. We aim to demonstrate that while these methods of estimation have limitations, when applied with discretion, they are powerful tools useful in the early stages of research for compound selection for further development as anti-foulants.     

人工神经网络用于三苯基丙烯腈衍生物的定量结构-活性关系模型

采用人工神经网络(ANN)BP算法探讨了24个三苯基丙烯睛衍生物的lg1/C(C为半致死浓度)与X位羟基指示数I、分子表面积SA和B环上原子净电荷之和QB之间的关系,以20个样本为训练集建立了定量结构-活性关系(QSAR)模型,其相关系数和标准偏差分别为R=0.9969和SD=0.0164,其余4个样本为测试集,得到R=0.9913和SD=0.1533;用多元线性回归(MLR)方法建立的QSAR模型R=0.9360,SD=0.3779。结果表明,ANN方法具有良好的预测能力,比MLR方法更精密。