QSAR models for predicting the toxicity of halogenated phenols to Tetrahymena

Halogenated phenols are industrial pollutants which may cause serious damage to the environment. In this work, a two-dimensional (2D) and two three-dimensional (3D) quantitative structure–activity relationship models for the toxicity prediction of halogenated phenols in Tetrahymena were developed. The structural factors that mainly influence toxicity were explored, agreeing with previously reported data. The results obtained with the 3D model were in agreement with those obtained with the 2D model. According to our findings, several new molecules with different predicted activities were designed.     

Impact of soil management practices on yield,fruit quality,and antioxidant contents of pepper at four stages of fruit development

Peppers, a significant component of the human diet in many regions of the world, provide vitamins A (β-carotene) and C, and are also a source of many other antioxidants such as capsaicin, dihydrocapsaicin, and phenols. Enhancing the concentration of antioxidants in plants grown in soil amended with recycled waste has not been completely investigated. Changes in pepper antioxidant content in relation to soil amendments and fruit development were investigated. The main objectives of this investigation were to: (i) quantify concentrations of capsaicin, dihydrocapsaicin, β-carotene, ascorbic acid, phenols, and soluble sugars in the fruits of Capsicum annuum L. (cv. Xcatic) grown under four soil management practices: yard waste (YW), sewage sludge (SS), chicken manure (CM), and no-much (NM) bare soil and (ii) monitor antioxidant concentrations in fruits of plants grown under these practices and during fruit ripening from green into red mature fruits. Total marketable pepper yield was increased by 34% and 15% in SS and CM treatments, respectively, compared to NM bare soil; whereas, the number of culls (fruits that fail to meet the requirements of foregoing grades) was lower in YW compared to SS and CM treatments. Regardless of fruit color, pepper fruits from YW amended soil contained the greatest concentrations of capsaicin and dihydrocapsaicin. When different colored pepper fruits (green, yellow, orange, and red) were analyzed, orange and red contained the greatest β-carotene and sugar contents; whereas, green fruits contained the greatest concentrations of total phenols and ascorbic acid.     

酚类化合物抑制斜生栅藻生长的毒性效应

本文运用评价化学品对藻类毒性的标准实验方法,得出苯酚,邻氯苯酚、２,４－二氯苯酚和五氯酚抑制斜生栅藻生长的９６ｈ－ＥＣ５０分别为３４１．８５,２５和１．５ｍｇ·１＾－１,实验结果表明,在３００,３５０和４００ｍｇ·ｌ＾－１三种本酚初始浓度下,斜生栅藻都不具备降解苯酚的能力,即使在培养基中基本没有无机碳源的情况下,斜生栅藻仍不具备降解苯酚的能力。     

影响挥发酚测定因素的探讨

本文对普遍采用的4-氨基安替比林萃取分光光度法测定饮用水中挥发酚的多种影响因素进行了探讨,获得的结果对饮用水中挥发酚的准确测定有较好的实用性。     

4-AAP光度法测定污水中挥发酚的干扰规律研究及其应用

矿物油(原油、机油、柴油等)、苯胺、部分金属离子及ClO^-等物质对4-AAP法测定污水中的挥发酚有干扰。本文采用标加干扰物的方法研究了各种干扰物质对挥发酚测定过程中的回收率的影响规律,得到总回收率Y方程。由Y值和4-AAP法测定值C_D可求得水样中挥发酚的实际含量C_T(C_D/Y)。混和干扰物加标拟合实验结果的相对误差<±5%。该方法测定实际水样的结果与4阶导数光谱法的结果基本吻合。本文是针对油矿区污水特点,提出的消除各种干扰挥发酚测定物质影响的研究方法。     

酚类化合物短期暴露对小麦和大麦苗期根伸长的影响

采用小麦和大麦为受试作物,以其在受试化合物污染的土壤中培育3 d后获得的根伸长的半数抑制浓度(IC50)评价了12种酚类化合物的毒性效应。结果表明,在所设浓度范围内,酚类对作物根伸长均存在剂量-效应关系。小麦对受试酚类的IC50范围为:12.92~231.76 mg·kg-1,其中邻苯二酚只在最高浓度500 mg·kg-1时对小麦的毒性效应显著。大麦对受试化合物的IC50范围为:7.15~478.31 mg·kg-1。小麦对3-甲基酚、双酚A、2-萘酚和壬基酚相对敏感,而其它8种化合物则是大麦相对更敏感。酚类化合物对小麦和大麦的毒性强度整体趋势一致。     

15种取代酚对淡水发光菌Q67的毒性及定量构效分析

为了更加准确和便捷地预测各种取代酚类化合物的急性毒性,以淡水发光菌Q67(Vibrio qinghaiensis sp.-Q67)为受试生物,测定了15种典型取代酚的急性毒性;采用logD(正辛醇/水分配系数),LUMO(分子最低空轨道能)和MW(分子量)等取代酚的7种主要结构参数,利用偏最小二乘回归法建立了定量结构-活性相关(quantitative structure-activity relationships,QSAR)模型。结果表明,15种取代酚的EC_(50)在5.76×10~(-6)～1.27×10~(-3)mol·L~(-1)之间,且有很好的剂量-效应关系;QSAR模型的主成分分析显示,-logEC_(50)与logD、LUMO和MW值正相关,且logD对模型的贡献最大,即越容易与Q67菌结合的酚类化合物对其的急性毒性越大;建立的QSAR模型具有较好的预测能力(Q~2_(EXT)=0.91,RMSE=0.49)和较高的稳定性(Q~2_(CUM)=0.58),能够用于预测其他酚类化合物对Q67菌的急性毒性。     

我国典型城市冬季龙头水中卤代酚类嗅味污染特征

为研究我国典型城市冬季龙头水中卤代酚类嗅味暴露特征,以8种典型卤代酚类嗅味物质为研究对象,采用固相微萃取预处理,结合气相色谱-质谱联用仪对全国22个典型城市龙头水中的卤代酚类嗅味污染物进行定性、定量分析. 结果表明:在我国冬季典型城市龙头水中普遍存在卤代酚类嗅味物质暴露问题. 其中,以4-氯酚的暴露浓度最大,ρ(4-氯酚)最高为3 526.24 ng/L,ρ(2-氯酚)和ρ(2-溴酚)较小,最大暴露值均小于100 ng/L;ρ(2,6-二溴酚)与ρ(2,6-二氯酚)在各典型城市普遍出现超嗅阈值现象;就调查的城市而言,东北地区污染最为严重,其次为华北地区,中南和西部地区嗅味物质污染及超嗅阈值现象相对较轻.      

顶空气相色谱-质谱联用测定水中酚类化合物

建立了一种顶空气相色谱-质谱联用测定水中4种酚类化合物的方法。考察了水样pH、平衡时间、平衡温度及进样分流比对结果的影响。结果表明,当水样pH调至3.0,80℃平衡40 min后不分流进样,能够得到最优的效果。在此条件下,4种酚类化合物的检出限为0.002~0.017 mg/L,实际水样加标回收率为89.4%~101.9%,相对标准偏差为2.3%~8.3%。该方法具有分离效果好、分析速度快、重复性好、灵敏度和选择性高等特点,可满足水中4种酚类化合物的快速测定。     

提高IACHAT流动注射仪测定挥发酚分析效率的探讨

流动注射分析已广泛应刚于农业、工业、环境科学和临床检测等多种领域。但对于反应复杂的项目,其单位分析时间较长,造成批量分析时间过长,效率低下。以挥发酚项目分析为例进行探索试验,将LACHATQuckChem8000流动注射仪的周期时间由原来设置的400S修改为200S,方法的精密度、准确度、检出限无显著性差异,大幅度缩短分析时间,提高工作效率。