QSPR prediction of chromatographic retention times of pesticides: Partition and fractal indices

The high‐performance liquid‐chromatographic retentions of red‐wine pesticide residues are modeled by structure–property relationships. The effect of different types of features is analyzed: geometric, lipophilic, etc. The properties are fractal dimensions, partition coefficient, etc., in linear and nonlinear correlation models. Biological plastic evolution is an evolutionary perspective conjugating the effect of acquired characters and relations that emerge among the principles of evolutionary indeterminacy, morphological determination and natural selection. It is applied to design the co‐ordination index that is used to characterize pesticide retentions. The parameters used to calculate the co‐ordination index are the molar formation enthalpy, molecular weight and surface area. The morphological and co‐ordination indices barely improve the correlations. The fractal dimension averaged for non?buried atoms, partition coefficient, etc. distinguishes the pesticide molecular structures. The structural and constituent classification is based on nonplanarity, and the number of cycles, and O, S, N and Cl atoms. Different behavior depends on the number of cycles.     

A comparison of octanol-water partitioning between organic chemicals and their metabolites in mammals

Bioaccumulation models take various elimination and uptake processes into account, estimating rates from chemical lipophilicity, expressed as the octanol-water partition ratio (K_ow). Here, we focussed on metabolism, which transforms parent compounds into usually more polar metabolites, thus enhancing elimination. The aim of this study was to quantify the change in lipophilicity of relevant organic pollutants undergoing various biotransformation reactions in mammals. We considered oxidation reactions catalyzed by three enzyme groups: cytochrome P450 (CYP), alcohol dehydrogenase (ADH), and aldehyde dehydrogenase (ALDH). Estimated log K_ow values of a selected dataset of parent compounds were compared with the log K_ow of their first metabolites. The log K_ow decreased by a factor that varies between 0 and −2, depending on the metabolic pathway. For reactions mediated by CYP, the decrease in K_ow was one order of magnitude for hydroxylated and epoxidated compounds and two orders of magnitude for dihydroxylated and sulphoxidated xenobiotics. On the other hand, no significant change in lipophilicity was observed for compounds N-hydroxylated by CYP and for alcohols and aldehydes metabolized by ADH and ALDH. These trends could be anticipated by the calculus method of log K_ow. Yet, they were validated using experimental log K_ow values, when available. These relationships estimate the extent to which the elimination of pollutants is increased by biotransformation. Thus, the quantification of the K_ow reduction can be considered as a first necessary step in an alternative approach to anticipate biotransformation rates, which are hard to estimate with existing methods.     

生物法-人工湿地组合工艺处理小城镇混合污水研究

为适应小城镇污水处理高效、低耗、管理简单的要求,开展了生物法(水解酸化/生物接触氧化)-人工湿地组合工艺(A/BCO-CW)处理小城镇片区混合污水的研究。结果表明,A/BCO系统在停留时间为3～6 h条件下,对悬浮物和有机物有高的去除效率,COD、BOD5和TSS去除率分别达到63.1%、67.7%和66.2%,避免了人工湿地堵塞和提高处理效率,减少了所需湿地面积44%。全年运行结果表明,在0.30～0.59 m/d水力负荷率下,垂直流-表面流-水平潜流人工湿地组合系统对COD、BOD5和TSS平均去除负荷达9.4、5.1和7.2 g/(m2.d)(42%、71.2%和85.2%);COD、BOD5去除速率常数为74.6±12.1 m/y、166±30.5 m/y,这些数值均处于文献中k值范围的高量程内。A/BCO-人工湿地系统对COD、BOD5和TSS具有好的处理效果,出水水质能够稳定达到《地表水环境质量标准》(GB 3838-2002)的IV类水标准,2种处理方法有效组合起来,所开发的低成本、高效率、可持续运行的城镇废水处理组合系统,将会在实际应用尤其是高有机负荷污水处理中发挥良好效用。     

过硫酸钾去除水中的TCE

以地水中的氯代烃污染物三氯乙烯(TCE)为目标污染物,以过硫酸钾溶液为氧化剂,探讨了不同条件下过硫酸钾对TCE的去除效果。实验结果表明,在40℃,过硫酸钾初始浓度为2.43 g/L条件下,反应2 h后,TCE的去除率就可达到96.8%;过硫酸钾对TCE的去除符合一级反应动力学方程,速率常数(K)为1.3364 h-1,半衰期(t1/2)为0.51 h;过硫酸钾对TCE的去除速率在pH为中性附近时最大,其后无论pH升高或降低去除速率均减小;受温度和pH影响较明显,并且反应温度越高,受pH的影响越明显;随离子强度的增加而减小;反应活化能为119.6 kJ/mol;过硫酸钾溶于水生成过硫酸根离子(S2O28-),S2O28-会进一步生成硫酸根自由基(SO4-.),在碱性条件下,SO4-.与OH-反应会进一步生成羟基自由基(.OH)。过硫酸钾对于TCE的去除主要源自SO4-.和.OH的强氧化性。     

Salting-out phenomenon and 1-octanol/water partition coefficient of metalaxyl pesticide

In this paper, we present the effect of inorganic cations such as Na⁺, K⁺, Ca²⁺, Mg²⁺ on the salting-out phenomenon of metalaxyl from pure water to aqueous salt solutions. Moreover the 1-octanol/water partition coefficient in pure water is presented. To accomplish this, aqueous solubility of metalaxyl was determined in pure water, in different salt solution (NaCl, KCl, CaCl₂ and MgCl₂), and at different concentration level ranging from 0.01 to 1.5 M. The 1-octanol/water partition coefficient was determined using the static shake-flask method. Solubility was determined using dynamic saturation method for pure water in the range of 298.15-325.15 K and at 298.15 K for different salt solutions. The solubility value in pure water for studied interval was found constant (m = 3.118 × 10⁻² mol kg⁻¹).Solubility values were used to calculate the standard molar Gibbs free energy of dissolution (Δ_solG°) and transfer (Δ_trG°) at 298.15 K. The values of Δ_trG° from pure to all studied aqueous salt solutions did not exceed 2 kJ mol⁻¹, the value of Δ_solG° of dissolution is 18.5 ±0.72 kJ mol⁻¹. The 1-octanol/water partition coefficient in pure water log K_o/w is equal to 1.69. The obtained results confirm the classification of the neutral metalaxyl as a slightly hydrophobic molecule.     

Photodegradation of sulfonamide antibiotics in simulated and natural sunlight: Implications for their environmental fate

The photochemical fate of seven sulfonamides was investigated in matrices representative of natural water bodies under various light sources. Fundamental photolysis parameters such as molar absorption coefficient, quantum yield (QY) and first-order rate constants were determined. The photolysis decay rate was dependent on the protonation state of the molecule, pH of the water sample and dissolved organic matter. Natural organic matter was the most significant factor in the indirect photolysis of sulfonamides. Half-lives were in the range of minutes at 254 nm to days under natural sunlight. Under natural sunlight, all sulfonamides showed higher removal rates in natural waters implying that indirect photolysis is the predominant mechanism.     

大气污染与平流层气溶胶

本文简述了大气污染与气溶胶的关系，论述了平流层气溶胶对地球辐射收支的影响，从而说明平流层气溶胶的光学性质的变化将影响全球大气环境，在此基础上，计算了不同背景平流层气溶胶的光学常数和光学特性参数。并使用模式光学常数计算了３种火山模工气溶胶的光学特性参数。同时，考察了这些特性参数对光学常数的敏感性。结果表明，后向散射系数对光学常数的变化最敏感，对于某些波长，它的相对变化可比光学常数的相对变化大一个数量     

人员位置固定的公共场所分区疏散研究

通过将分区疏散转化为分配问题(Allocation Problem),并采用启发式的A*优化算法,对人员位置固定的公共场所分区疏散进行研究。进一步利用基于元胞自动机模型的大型公共场所人员疏散行为模拟仿真系统,在充分考虑公共场所中每个人员的状态、人员之间以及人员与周围环境的相互作用的前提下,对疏散分区的效果进行模拟;通过与未分区的模拟结果相比较,可以认为,分区疏散有助于人员快速疏散,大大缩短整体避难时间,而且基于移动路径搜索的分区更加切合实际。     

AN OPTIMIZATION MODEL FOR EFFICIENT MANAGEMENT OF URBAN WATER RESOURCES1

ABSTRACT: A mathematical programming model is proposed to determine economically efficient urban water resource allocation and pricing policy by maximizing the sum of the consumer and producer surplus. The optimization of this nonlinear problem is accomplished by the use of linear programming algorithm. The feasibility of using recycled water for municipal purposes is examined in a planning context. The impact of higher water quality discharge standards on pricing and allocation of water is analyzed and the attractiveness of water reuse option is demonstrated.