部分硝基芳烃对鲤鱼的急性毒性及定量构效关系

本文报告了２６个硝基芳烃大对鲤鱼的急性毒性，应用ＬＳＥＲ法得出了相关关系显著的ＱＳＡＲ方程。化合物分子的本征体积是毒性的主要影响因素。硝基芳烃的毒性随着分子本征体积，αｍ和Ｉ值的增大而增大，随着βｍ值的增大而减小。     

苯酚、苯胺及其衍生物对斜生栅列藻的急性毒性及QSAR研究

本文应用ＯＥＣＤ标准方法测定了１８种酚类胺类化合物对斜生栅列藻的４８ｈ－ＥＣ６０值,选择参数ＥＬＵＭＯ和ｌｇＫｏｗ进行了ＱＳＡＲ分析,得到下列回归方程：－１ｇＥＣ５０＝２．５４１－０．６４９ＥＬＵＭＯ＋０．２９９ＬｇＫｏｗ,ｎ＝１８,ｒ＝０．９０３,ＳＥ＝０．３１４应用所得方程计算了化合物的毒性,探讨了毒机理。     

生物降解途径的理论预测与QSBR研究

本文把有机污染生生物降解途径理论预测的结果与ＱＳＢＲ模型中化合物选择相结合，所遵循相同理论生物降解途径作为化合物分组的原则，以分子连接性接数和ＥＨＯＭＯ作为结构参数与电性参数，采用逐步回归的方法建立了新的ＱＳＢＲ模型，新模型的预测民实验结果能较好地吻合。     

羧甲基—β—环糊精的合成及对卤代芳烃的增溶研究

本文报道了羧甲基－β－环糊精的一种简便合成方法,并研究了羧甲基－β－环糊精对卤代芳烃类化合物的增溶作用。羧甲基－β－环糊精能与水以任意比例互溶其水溶液对卤代芳烃有明显的增溶作用。增溶作用的大小主要与卤代芳烃的疏水性及分子的几何形状与环糊精空腔的匹配程度有关。     

运用QSARs方法比较和预测取代苯类化合物的毒性

本文运用ＱＳＡＲｓ方法比较了惰性化合物卤代苯和次惰性化合物硝基苯类,苯胺类化合物对金鱼的急性毒性试验,鱼肝脏内控制ＡＴＰ水解的Ｎａ＾＋、Ｋ＾＋－ＡＴＰ酶不知力试验以及发光菌毒性试验。     

用SPE法萃取,GC／NPD检测全血中氯氮平药物

本文报道了用固相萃取技术（ＳＰＥ）富集分离全血中的氯氮平药物，采用气相色谱氮磷检测器（ＧＣ／ＮＰＤ）分析方法凤ＳＫＦ５２５Ａ为内标物，在１ｍｌ全血中加入２．０μｇ药物，回收率为９０．０％，ＲＳＤ为７．９５％，血中最低检出浓度为５８ｎｇ．ｍｌ＾－１，该方法具有简单、快速、准确、１灵敏的优点。     

SO2和O3动态胁迫烟草致病的暴露试验

ＳＯ_２和Ｏ_３动态胁迫烟草致病的暴露试验陈锦云，兰志斌，苏珍山，曾军，王阳青（福建龙岩地区烟科所龙岩３６４０００）关键词Ｓ）_２和Ｏ_３；烟草；气候斑点病，动态胁迫暴露ＴＨＥＤＹＮＡＭＩＣＳＴＲＥＳＳＥＸＰＯＳＵＲＥＴＥＳＴＯＮＴＯＢＡＣＣＯＢＬＡＤＥ...     

取代芳烃的自相关拓扑与其生物活性、性质的关系研究

本文提出表征原子生物活性的特征值（Ａｉ）,由Ａｉ建构自相关拓扑指数。其中１阶指数＾１Ｆ与氯代苯的８种理化性质的相关性优于Ｋｉｅｒ的＾１ｘ＾ｖ,＾１Ｆ与１７种取代芳烃ｌｇＫＯＷ的相关系数为０．９９４９,计算值与实验值非常吻合,取代芳烃对水生生物急性毒性与＾１Ｆ的线性回归方程如下：发光菌：－ｌｇＥＣ５０＝２．６７７＋０．０１５＾１ｆ,ｎ＝３０,ｒ＝０．９４３,ｓ＝０．２０５,保鲦鱼：－ｌｇＬＣ５０＝２     

神经网络用于卤代肉桂酸对羊角月牙藻毒性的预测研究

卤代肉桂酸因具有肉桂酸一样的抑菌、抗氧化和抗微生物活性作用,故被广泛应用于医药、化妆品和农药等生产行业.为了研究卤代肉桂酸对羊角月牙藻急性毒性与其分子结构之间的定量构效关系,基于分子拓扑理论,计算了14个卤代肉桂酸分子的4类分子结构参数,筛选了电性拓扑状态指数(E13)和电性距离矢量(M15)作为理论结构描述符,将其与卤代肉桂酸对羊角月牙藻急性毒性进行回归分析,并将这2种参数作为神经网络法的输入层参数,采用2-2-1的神经网络结构,构建了相关性良好的预测毒性的神经网络模型,模型的总相关系数(R总)为0.951,预测的毒性值与其相应文献实验值的相对平均误差为4.49％,吻合度较好,利用模型预测了另外12种卤代肉桂酸对羊角月牙藻急性毒性.结果表明,卤代肉桂酸对羊角月牙藻急性毒性与2种分子结构参数具有良好的非线性关系.     

聚硅酸溶胶和凝胶的电镜观察

用透射电子显微镜（ＴＥＭ）和扫描电子显微镜（ＳＥＭ）观察了硅酸溶胶的聚合过程。在ｐＨ值与Ｎａ２Ｏ·ｎＳｉＯ２模数一定时，其聚合速度与温度有关，温度高聚合快。聚硅酸溶胶粒子主要是圆形或椭圆形颗粒，粒子由于聚集变大，硅酸凝胶具有毛刷结构，其间隙被水填充。反应时，聚集、聚合和溶解同时进行，最后聚集起主要作用，凝胶形成。     

基于TLSER和QSPR关系预测PAHs和PCBs的LDPE膜-空气分配系数

有机污染物在被动采样材料与环境介质之间的平衡分配系数(K_P),是测定环境中有机污染物浓度的重要参数,但K_P值大部分都需要经过繁琐的实验测定获取,无法逐个测定数量繁多的污染物,因此需开发一种预测K_P值的方法。为此,搜集整理了一些多环芳香烃(PAHs)和多氯联苯(PCBs)的低密度聚乙烯(LDPE)-空气分配系数(K_PA)的实测值,基于理论线性溶解能(TLSER)和定量结构性质关系(QSPR),利用逐步多元线性回归(MLR)分别构建了预测K_PA值的模型。模型的决定系数R2adj分别为0.927和0.956,交叉验证系数Q2LOO分别为0.915和0.946,外部系数Q2ext分别为0.913和0.960。结果表明,2种模型具有良好的拟合优度、稳健性和预测能力,并解释了模型的机理。所构建的2种模型均可用来预测应用域内有机污染物的LDPE膜-空气分配系数。     

苯砜基化合物溶解度和分配系数的测定与估算

本文应用线溶剂化能相关法研究了３２种类砜基化合物的溶解度及分配系数与溶剂化显色参数之间的相关性，结果表明，溶解度和分配系数与溶剂化显色参数呈良好的线性关系，测定值与估算值吻合得很好。     

The prediction of adsorption isotherms of ester vapors on hypercrosslinked polymeric adsorbent

Adsorption isotherms of methyl acetate, ethyl acetate, propyl acetate, isopropyl acetate and ethyl propionate on hypercrosslinked polymeric resin (ND- 100) were measured at 303K, 318K and 333K,respectively, and well fitted by Dubinin–Astakhov (DA) equation. The plots of the adsorbed volume (q _v ) versus the adsorption potential (ε) at three different temperatures all fell basically onto one single curve for every ester. A predicted model based on DA equation was obtained on the basis of adsorption equilibrium data of methyl acetate, ethyl acetate and ethyl propionate at 318K. The model equation successfully predicted the adsorption isotherms of methyl acetate, ethyl acetate and ethyl propionate on ND-100 at 303K, and 333K, and also gave accurate predictive results for adsorption isotherms of the other two ester compounds (propyl acetate and isopropyl acetate) on ND-100 at 303K, 318K and 333K. The results proved the effectiveness of DA model for predicting the adsorption isotherms of ester compounds onto ND-100. In addition, the relationship between physico-chemical properties of adsorbates and their adsorption properties was also investigated. The results showed that molecular weight, molar volume and molar polarizability had good linear correlations with the parameter E (which represents adsorption characteristic energy) of DA equation.     

多环芳烃活性参数与色谱保留指数相关性分析

为了简化多环芳烃(PAHs)的Koc、Kow和BCF等活性参数的测定和预测工作,通过对PAHs的活性参数与气相色谱保留指数(I)、苯环个数(N)的相关关系分析,分别建立了I与lgKoc、lgKow和lgBCF,N与lgKoc、lgKow和lgBCF间的2类一元线性回归预测方程,以及I、N与lgKoc、lgKow和lgBCF间的二元线性回归预测方程。结果表明,PAHs类化合物的I值或N值分别与lgKoc、lgKow和lgBCF存在明显的线性相关性,均能对上述3种活性参数进行准确预测,其中,用I值建立的一元回归方程的预测精度更好;而利用I值和N值共同建立的二元预测方程经t检验发现,方程中变量N的偏回归系数的统计检验没有显著意义。本研究利用I值建立的一元线性预测模型能较好地预测PAHs类化合物的Koc、Kow和BCF等活性参数,从而为PAHs的活性参数预测提供了一种简便易行的方法。     

Bioenergetics and survival of the marine snail Thais lima during long-term oil exposure

The carnivorous snail Thais lima was fed Mytilus edulis during a 28-d exposure to the water soluble fraction (WSF) of Cook Inlet crude oil. The LC-50 of T. lima declined from >3000 ppb aromatic hydrocarbons on Day 7 to 818±118 ppb on Day 28. The LC-50 of M. edulis declined from >3 000 ppb aromatic hydrocarbons on Day 7 to 1 686±42 ppb on Day 28. Predation rate declined linearly with increasing aromatic hydrocarbon concentration up to 302 ppb; little predation occurred at 538 ppb and none at 1 160 or 1 761 ppb. Snail absorption efficiency averaged 93.5% and did not vary as a function of WSF dose. Total energy expenditure (R+U) increased at 44 ppb aromatics and declined at lethal WSF exposures. At sublethal WSF exposures, percentages of total energy expenditure were: respiration (87%), ammonia excretion (9%) and primary amine loss (4%). These percentages did not vary as a function of WSF dose or time. Oxygen:nitrogen ratios were not affected by WSF concentration or time and indicated that T. lima derived most of its energy from protein catabolism. The uptake of aromatic hydrocarbons into the soft tissues of snails and mussels was directly related to the WSF concentration. Naphthalenes accounted for 67 to 78% of the aromatic hydrocarbons in T. lima and 56 to 71% in M. edulis. The scope for growth was negative above 150 ppb WSF aromatic hydrocarbons and above 1 204 ppb soft-body aromatic hydrocarbons. These snails were physiologically stressed at an aromatic hydrocarbon concentration which was 19% of the 28-d WSF LC-50 (818±118 ppb) and/or 48% of the 28-d LC-50 of soft tissue aromatics (2 502 ppb).     

Nestmate recognition in the ant Cataglyphis niger : do queens matter?

This study compares two basic models for the origin and maintenance of colony gestalt odor in the polygynous ant species Cataglyphis niger. In the first model, queens are centers of de novo biosynthesis and distribution of recognition odors (“queen-centered” model); in the second, colony odors are primarily synthesized and distributed by workers (“worker-centered” model). We tested the behavioral patterns that are predicted from each model, and verified by biochemical means the distributional directionality of these signals. Encounters between nestmates originating from split colonies were as amicable as between nestmates from non-split colonies; queenless ants were as aggressive as their queenright nestmates, and both were equally aggressed by alien ants. These results indicate that queens have little impact on the recognition system of this species, and lend credence to the worker-centered model. The queen-centered model predicts that unique queen substances should be produced in appreciable quantities and that, in this respect, queens should be more metabolically active than workers. Analysis of the chemical composition of postpharyngeal glands (PPGs) or cuticular extracts of queens and workers revealed high similarity. Quantitatively, queens possessed significantly greater amounts of hydrocarbons in the PPG than workers, but the amount on the thoracic epicuticle was the same. Queens, however, possess a lower hydrocarbon biosynthesis capability than workers. The biochemical evidence thus refutes the queen-centered model and supports a worker-centered model. To elucidate the directionality of cue distribution, we investigated exchange of hydrocarbons between the castes in dyadic or group encounters in which selective participants were prelabeled. Queens tended to receive more and give less PPG content, whereas transfer to the epicuticle was low and similar in all encounters, as predicted from the worker-centered hypothesis. In the group encounters, workers transferred, in most cases, more hydrocarbons to the queen than to a worker. This slight preference for the queen is presumably amplified in a whole colony and can explain their copious PPG content. We hypothesize that preferential transfer to the queen may reflect selection to maintain her individual odor as close to the average colony odor as possible. Received: 4 November 1997 / Accepted after revision: 5 February 1998     

Analysis of polycyclic aromatic hydrocarbons by sensitized room temperature phosphorescence

Direct and selective simultaneous determination of several polycyclic aromatic hydrocarbons by sensitized room temperature phosphorescence in sodium dodecylsulphate micellar solutions was studied. This approach improved, for example, the selectivity factor in determining pyrene in the presence of fluoranthene by a factor of 350, and determined benz[a]anthracene and anthracene in the presence of pyrene with the selectivity factors as high as 200–220. Triphaflavine and acridine orange as triplet energy donors, thallium (I) nitrate as a heavy atom, and sodium sulphite were used as scavengers of oxygen. A comparative study of linear concentration ranges, detection limits and selectivity factors is presented here for pyrene, benz[a]anthracene and anthracene determination by fluorescence, phosphorescence and sensitized phosphorescence. Electronic Publication     

多环芳烃光解活性的量子化学研究

应用量子化学从头算HF／6-311 G(d)和B3LYP／6-311 G(d)方法计算了16种PAHs的多种量子化学参数,选取六种参数为分子结构的描述符,采用最小二乘法对16种PAHs的光解半衰期进行逐步多元线性回归分析,得到两个PAHs光解半衰期的QSAR模型,模型具有较高的相关系数,可有效地用于预测PAHs的光解半衰期,结果表明,HF方法所得模型优于B3LYP方法所得的模型,所得模型与基于半经验PM3算法的QSAR模型相比较,HF从头算方法所建立的QSAR模型比半经验PM3算法的结果要好,在所考查的诸多参数中,分子最高占有轨道特征值EHOMO对PAHs光解半衰期起着决定作用,最后,运用所得模型预测了3种PAHs的光解半衰期。     

Assessment of hydrocarbon emissions from diesel invert mud residues treated in a bioreactor

Hydrocarbon emissions from a diesel invert mud residue (DIMR) were monitored while the hydrocarbons were being biodegraded in a solid‐phase bioreactor. Five to twenty percent of the reduction in diesel hydrocarbons was attributed to evaporation depending on the treatment, i.e. homogenization, cultivation, and aeration. Most of these volatile hydrocarbons were linear C₈ — C₁₂ alkanes and one‐ring aromatics. Of the treatments aeration had the largest effect on emissions; forced air through the bottom of the bioreactor cells increased emissions by three times over that of the non‐aerated cells. Cultivation increased hydrocarbon emission concentration as much as twofold over the pre‐cultivation value, however, emissions returned to the original levels within 12 hours. Homogenization had the least effect of all treatments. Diurnally, the emission rate was 40% higher in late afternoon than at midnight; the cause of which was probably atmospheric fluctuations such as temperature and solar radiation. The effects of daily atmospheric fluctuations were empirically modeled and taken into account for determining the total volume of emissions.