Adsorption and partition of benzo(a)pyrene on sediments with different particle sizes from the Yellow River

Experiments have been carried out to study the sorption of Benzo(a)pyrene(Bap) on sediment particles from the Yellow River using a batch equilibration technique. Effects of particle size on the adsorption and partition of Bap were investigated with the particle content of 3 g/L. Several significant results were obtained from the study. (1) Isotherms of Bap could be fitted with the dual adsorption-partition model under different particle sizes, and the measured value of the adsorption and partition was in agreement with the theoretical value of the dual adsorption-partition model. (2) When the particle diameter was d ⩾ 0.025 mm, the adsorption was predominant in the sorption of Bap, which accounted for 68.7%–82.4% of the sorption. For the particles with the size of 0.007 mm⩽d<0.025 mm, the adsorption was predominant when the equilibrium concentration of Bap was 0–8.87 μg/L in the water phase; and the partition was predominant when the equilibrium concentration of Bap was higher than 8.87 μg/L in the water phase. When the particle diameter was d<0.007 mm, the partition was predominant. (3) On the point of particle size, the contribution of adsorption to sorption followed the order: “d⩾0.025 mm”>“0.007 mm ⩽d<0.025 mm” >“d<0.007 mm”. (4) The partition coefficients of Bap in solids with different particle sizes were linearly correlated with the organic content, and the K _oc of Bap was about 1.26 × 10⁵ (L/kg). Translated from Acta Scientiae Circumstantiae, 2006, 26(2): 269–274 [译自: 环境科学学报]     

应用量子化学参数预测多氯有机物的分配性质

应用量子化学AM1算法求得多氯有机物的量化参数，以此来构建定量结构－性质相关（QSPR）模型。该模型能较好地预测多氯有机物的正辛醇／水分配系数（Kow)和沉积物吸附系数（Koc).Kow和Koc平均误差分别为0．31和0．33个对数单位。模型的稳健性检验结果表明：模型中自变量不存在相关关系；残差呈正态分布；对Koc来说，PCB和PCDD／F在构建模型中起核心作用，剔除该类化合物导致模型相关系数明显下降，农药类及氯硝基苯类化合物的存在降低了模型的精度。     

类脂复合吸附剂去除水中微量七氯和环氧七氯的研究

研制了一种新型类脂-活性炭复合吸附剂,研究了其对水中痕量持久性有机污染物--七氯和环氧七氯的吸附行为.实验结果表明,该新型复合吸附剂对七氯和环氧七氯有较强的吸附性能,反应48 h后,对初始浓度为20μg·L-1的七氯和环氧七氯的去除率分别为98.79%和98.08%;吸附等温线符合弗兰德里希模型;吸附动力学符合准二阶动力学模型.该复合吸附剂对亲脂性较强的七氯具有较快的初始吸附速率、较大的平衡吸附量和较高的去除率.相同实验条件下,类脂-活性炭复合吸附剂对七氯和环氧七氯的吸附速率和去除效果均优于传统吸附材料活性炭.     

摩尔体积预测有机物水的溶解度和辛醇/水分配系数

本文回归分析了20种317个固液化合物的摩尔体积和溶解度以及辛醇/水分配系数的相关性,结果表明:溶解度及辛醇/水分配系数和摩尔体积呈良好的线性相关,讨论了回归系数,并用摩尔体积估算了一些有机物的溶解度和辛醇/水分配系数,并和其它估算方法进行了比较。     

西辽河不同粒级沉积物对重金属镉的富集特征

为估算随泥沙颗粒迁移的重金属镉(Cd)的质量分数,采用平衡吸附法研究了西辽河不同粒级沉积物对Cd的富集特征。结果表明,不同粒级沉积物对Cd的富集系数从大到小依次为黏粒(6.65)、粉粒(4.13)、细砂(0.92)、粗砂(0.90)。黏粒级沉积物对Cd属于重度富集,粉粒级沉积物对Cd属于中度富集。其原因有二:细粒级沉积物中腐殖质含量明显高于粗粒级;细粒级沉积物中稳结态腐殖质比例较高,稳结态腐殖质的腐殖酸组成以胡敏酸为主,胡敏酸在复合体表面形成了S-HA-Cd三元配合物,增加了黏土矿物表面吸附位。西辽河沉积物在汛期黏粒级和粉粒级冲泻质泥沙所携载的吸附态镉质量分数可分别按沉积物原样的6.65和4.13倍估算。     

神经网络法预测分子总表面积的研究

本文用误差反向传播人工神经网络（ＡＮＮ）预测有机分子的总表面积，提出一组分子描述码（描述分子的分支性、不饱和性和成环性）作为输入的特征参数，预测结果：对于烷烃、烯烃、炔烃、脂环烃、芳烃、卤代烃、醇、醛、酮、酸、酯、胺、硫醇、杂环等１４类有机物平均误差为２．５８％，对于多环芬烃平均误差为２．８８％。根据ＡＮＮ法提供的信息，用统计分析的方法，得到分子总表面积与分子描述码之间的关联式，用它估算分子总表面     

Bioavailability of hydrophobic organic contaminants and quality of organic carbon

U.S. laws require that contaminant bioaccumulation potential be evaluated before dredged material can be recycled. Simple fugacity models, e.g. organic contaminant aqueous partition coefficient (K _oc)-derived theoretical bioaccumulation potential, are commonly used to estimate the partitioning of hydrophobic organic contaminants between sediment organic matter and organism lipid. K _oc-derived models, with or without the addition of a soot carbon term, did not accurately or consistently predict total polycyclic aromatic hydrocarbons (PAHs) and polychlorobiphenyls partitioning of eight sediments from ongoing dredging operations onto C₁₈-coated filter paper. These models also failed to predict the partitioning of individual PAHs from these eight sediments. These data underscore the trade-offs between the ease of using simple models and the uncertainty of predicted partitioning values.     

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。     

三苯基锡芳氧乙酸酯化合物正辛醇—水分配系数的测定

采用控瓶(Shake-flask)法测定了九种三苯基锡芳氧乙酸酯化合物的正辛醇-水分配系数,通过Leo碎片带数法推算了该系列化合物中锡的碎片常数为fsn=-4.22±0.09.     

芳香族醛酮化合物溶解度和分配系数的测定与估算

本文测定了１５种芳香族醛酮化合物的溶解度和正辛醇－水分配系数,研究了水溶解度及分配系数与分子连接性能指数的相关性。结果表明,溶解度和分配系数之间以及与分子连接性指数呈较好的线性关系。