2,4—二硝基甲苯在鲤鱼体内的生物浓缩,消除与代谢研究

以鲤鱼为被试生物，应用半静态方式，测定了全鱼，肝，肠各组织对２，４－二硝基甲苯（２，４－ＤＮＴ）的生物浓缩曲线，全鱼得到包含下降段的峰形曲线，肝，肠均为包括２个连续出现的峰形趋势态的曲线，全鱼的消除为双曲线形，肝部提取物经高压液相色谱鉴定，得到２种代谢物：４－氨基－２－硝基甲苯及二氨基甲苯，推测浓缩曲线下降段是由于发生了代谢作用，提出包括转化作用的生物浓缩模型，模拟了全鱼生物浓缩过程，得到与实际相     

Results of a round-robin exercise on read-across

A round-robin exercise was conducted within the CALEIDOS LIFE project. The participants were invited to assess the hazard posed by a substance, applying in silico methods and read-across approaches. The exercise was based on three endpoints: mutagenicity, bioconcentration factor and fish acute toxicity. Nine chemicals were assigned for each endpoint and the participants were invited to complete a specific questionnaire communicating their conclusions. The interesting aspect of this exercise is the justification behind the answers more than the final prediction in itself. Which tools were used? How did the approach selected affect the final answer?     

Estimation and Prediction of Bioconcentration Factors of Nonionic Organic Chemicals in Fish by Electrotopological State Indices and Structural Parameter

Based on the characteristics of atom types, Hall＇s electrotopological state indices （En） are calculated for 165 nonionic organic compounds. On the basis of the characteristics of substituent and conjugated matrix, a novel molecular structure parameter （G） is defined and calculated for 165 molecules in this paper. En and G show good structural selectivity for organic molecules. G, a satisfactory relationship between bioconcentration factor （BCF） and En, is expressed as： 1gBCF = -0.283 ＋ 1.246G ＋ 0.079E42 ＋ 0.351E9- 0.063E17 （n＇ = 122, R = 0.967, F = 425.636, s = 0.394）, which could provide estimation and prediction for the lgBCF of nonionic organic chemicals. Furthermore, the model is examined to validate overall robustness with Jackknife tests, and the independent variables in model do not exist cross correlation with VIF. All these regression results show that the new parameter G and electrotopological state index have good rationality and efficiency. It is concluded that the En and G will be used widely in quantitative structure-property/activity relationship （QSPR/QSAR） research.     

杭州湾南岸滩涂贝类养殖环境中污染物的调查

以底栖线虫/挠足类比值的季节变化,反映杭州湾南岸滩涂贝类养殖区的环境污染程度.在4月份中片滩涂上潮带污染较重;6月份东片滩涂下潮带污染较重;8月份东片滩涂上潮带污染较重;10月份东片滩涂污染较重.主要污染物检测结果表明：杭州湾南岸滩涂贝类养殖环境总体上符合国家海洋沉积物的第一类标准,除中部滩涂沉积物中Cu的含量在丰水期超标外,大部分滩涂并没有受到重金属的污染.但滩涂底质中PCB的含量超标严重.4种养殖贝类（泥螺、彩虹明樱哈、缢蛏、青蛤）体内油类和As的残留量均未超标,但Cd、Cr、Pb、Hg、Cu等重金属的残留量有不同程度地超标.这4种贝类生物对Hg的富集能力均很强,以青蛤最甚,其余依次为泥螺、缢蛏、彩虹明樱哈;对Cu的富集能力,泥螺比其他3种强;对Cd的富集能力,依次为青蛤、缢蛏、泥螺、彩虹明樱哈;对PCB的富集能力,以青蛤最强,其余依次为泥螺、彩虹明樱哈.     

Short-term bioconcentration and distribution of methylmercury,tributyltin and corresponding inorganic species in the starfish leptasterias polaris

Starfish, Leptasterias polaris, were exposed between 30 min and 48 h to seawater containing 0.25 nmol dm^?3 of radiolabelled methylmercury (Me²⁰³HgCI), tributyltin [(C₄H₉)₃¹¹³SnCI], and inorganic ²⁰³HgCI₂ and ¹¹³SnCI⁴, with the objectives of comparing the uptake and distribution kinetics of these metal species in organs and tissues of treated organisms. Some starfish exposed to metals for 48 h were allowed to depurate for 24 h in clean seawater. Whole-body autoradiography was used to locate radiotracers very precisely within starfish tissues. The total amount of methylmercury (MeHg) accumulated in the whole animal after 48 h reached 0.53 nmol compared with 0.09 nmol for inorganic mercury, while tributyltin (TBT) reached 0.72 nmol compared with 0.017 nmol for inorganic tin. No significant reduction of body burdens occurred during the depuration period. The first-order rate constant characterizing the uptake of metals by whole animals, k₁, ranged from 0.102 h^?1 for MeHg to 3.6 × 10^?3h^?1 for inorganic mercury(II) and to 8.4 × 10^?4 h^?1 for inorganic tin(IV). The first-order rate constant characterizing the translocation of metals from seawater-exposed tissues toward internal organs, k₃, was available for inorganic Hg and Sn and had values similar to k₁. Concentration ratios between external tissues and internal organs after a 48 h exposure were 11.5 and 25.4 for MeHg and TBT, respectively, and 2.1 and 6.1 for inorganic mercury and tin. Furthermore, autoradiograms showed that MeHg and TBT were accumulated only on the external surface of the body wall and podia. This finding indicates a much slower translocation process for organometallic species than inorganic species, a process which seems to be related to the binding mode of MeHg and TBT to the organic matrix of external tissues of starfish.     

Modeling the bioconcentration factors and bioaccumulation factors of polychlorinated biphenyls with posetic quantitative super-structure/activity relationships (QSSAR)

Summary During bioconcentration, chemical pollutants from water are absorbed by aquatic animals via the skin or a respiratory surface, while the entry routes of chemicals during bioaccumulation are both directly from the environment (skin or a respiratory surface) and indirectly from food. The bioconcentration factor (BCF) and the bioaccumulation factor (BAF) for a particular chemical compound are defined as the ratio of the concentration of a chemical inside an organism to the concentration in the surrounding environment. Because the experimental determination of BAF and BCF is time-consuming and expensive, it is efficacious to develop models to provide reliable activity predictions for a large number of chemical compounds. Polychlorinated biphenyls (PCBs) released from industrial activities are persistent pollutants of the environment that produce widespread contamination of water and soil. PCBs can bioaccumulate in the food chain, constituting a potential source of exposure for the general population. To predict the bioconcentration and bioaccumulation factors for PCBs we make use of the biphenyl substitution-reaction network for the sequential substitution of H-atoms by Cl-atoms. Each PCB structure then occurs as a node of this reaction network, which is some sort of super-structure, turning out mathematically to be a partially ordered set (poset). Rather than dealing with the molecular structure via ordinary QSAR we use only this poset, making different quantitative super-structure/activity relationships (QSSAR). Thence we developed cluster expansion and splinoid QSSARs for PCB bioconcentration and bioaccumulation factors. The predictive ability of the BAF and BCF models generated for 20 data sets (representing different conditions and fish species) was evaluated with the leave-one-out cross-validation, which shows that the splinoid QSSAR (r between 0.903 and 0.935) are better than models computed with the cluster expansion (r between 0.745 and 0.887). The splinoid QSSAR models for BAF and BCF yield predictions for the missing PCBs in the investigated data sets.