应用遗传算法建立云杉针叶表面PCDD/Fs光解半衰期的预测模型

采用量子化学PM3算法计算PCDD/Fs的量子化学参数,应用遗传算法(Genetic Algorithm, GA)对所建模型中的变量进行筛选,建立了能预测吸附到云杉[Picea abies (L.) Karst.]针叶表面的PCDD/Fs光解半衰期(t_1/2)的定量结构-性质关系(QSPR)模型,认为影响PCDD/Fs光解速率的主要因素是分子最高占据轨道能(E_HOMO)、前线分子轨道能量差(E_LUMO-E_HOMO)和平均极化率(α).随着EHOMO和α的增大;其lg t_1/2值增大,PCDD/Fs的lg t_1/2值与其(E_LUMO-E_HOMO)值呈抛物线关系,当E_LUMO-E_HOMO＝7.847时,lg t_1/2有最小值;当E_LUMO-E_HOMO≤7.847时,lg t_1/2值随着E_LUMO-E_HOMO的增大而减小;当E_LUMO-E_HOMO≥7.847时,lg t_1/2值随着E_LUMO-E_HOMO的增大而增大.     

杂环化合物好氧生物降解性能与其化学结构相关性的研究

应用有机物结构－活性定量关系方法（QSAR）对杂环化合物的好氧生物降解性能与其化学结构间的关系进行定性、定量分析。阐明了单环杂环化合物以及与苯环稠合形成的双环及三环杂环化合物生物降解性能的规律性,研究了影响其降解性能的主要因素。以分子连接性指数IXV及前线最高占据轨道能E_HOMO为自变量参数,建立了杂环化合物的生物降解速率常数与_IX_{V及EHOMO间的定量关系。}     

染料在好氧条件下的生物降解性能

根据合成染料的特性选用了较简单易行的３种生物降解性能测定方法,即静置烧瓶筛选试验法,瓦勃氏呼吸仪法,半连续活性污泥法试验,对２６种染料进行了测定分析,并比较了３种方法的结果和原因,同时,就环境因素对有机物生物降解性能测定的影响作了简要讨论,结果表明,多数染料在好氧条件下是难降解的,半连续活性污泥法试验虽然需较长的时间,但较另２种方法准确。     

Photolysis of mono- through deca-chlorinated biphenyls by ultraviolet irradiation in n-hexane and quantitative structure-property relationship analysis

The photolysis of 16 polychlorinated biphenyls （PCBs） （including mono- through deca-chlorinated） in n-hexane was investigated under ultraviolet irradiation using a 500-W high-pressure mercury lamp. Photolysis of PCBs follows pseudo-first-order reaction kinetics, with photolysis rate constants ranging between 0.0011 s^-1 for PCB-52 and 0.0574 s^-1 for PCB-118. The degradation rates of PCBs by high-pressure mercury lamp irradiation were remarkably independent with respect to the degree of chlorination. Furthermore, partial least squares （PLS） models were developed to provide insight into which aspect of the molecular structure influenced PCB photolysis rate constants. It was found that the photolysis rates of PCBs increased with an increase in the net charge on the carbon atom （qc）, （ELUMO-EHOMO）^2, and the Y-axis dipole moment （μy） values, or the decrease in the energy of the second highest occupied molecular orbital （EHOMO-1）, energy of the lowest unoccupied molecular orbital （ELUMO）, ELUMO ＋ EHOMO, ELUMO - EHOMO, most positive atomic charge （q^＋）, and the twist angle of the chlorine atom （TA） values.     

QSBR study of substituted phenols and benzoic acids

The biodegradability of 30 substituted phenols and benzoic acids was determined by BOD technique.The molecular weight (MW), heat of formation(Hf)and the energy of the highest occupied molecular orbital(EHOMO)of the studied compounds were calculated by the quantum chemical method MOPAC6.0-AM1.The quantitative structure-biodegradability relationshiops(QSBRs)were developed by the linear regression method and neural network approach,respectively.It has been shown that the neural network method is able to provide a superior fit to the training set data and test set data and produce a lower prediction error than the linear regression method.     

环保型循环冷却水处理剂的合成

以柠檬酸为原料 ,分子内脱水生成乌头酸 ,与少量丙烯酸合成了乌头酸 丙烯酸共聚物 (AA AA) ,对反应的相关条件及共聚物的生物降解性进行了一系列研究。结果表明 ,反应的链转移剂质量分数 1 0 %时 ,产物性能最佳。共聚物AA AA具有优良的阻垢性能及生物降解性 ,30d的生物降解率可达 6 0 3%。     

Fenton法处理垃圾渗滤液过程中有机物分子质量分布和荧光特性

采用Fenton氧化工艺对上海某垃圾填埋场垃圾渗滤液进行处理. 提取和分离了Fenton氧化前后腐殖酸组分(富里酸、胡敏酸),运用凝胶色谱法和三维荧光光谱技术对Fenton氧化前后各物质的分子质量分布和有机物荧光特性进行了研究. 结果表明:Fenton反应可使ρ(BOD₅)/ρ(COD_Cr)从0.011提高到0.285. 通过分子质量分布和三维荧光特性的测量可知,造成这种可生化性提高的原因是Fenton反应使垃圾渗滤液中有机物的分子质量降低,其中对高分子质量胡敏酸的去除以及对富里酸分子质量的降低起到了关键作用.      

Heterogeneous Fenton degradation of azo dyes catalyzed by modified polyacrylonitrile fiber Fe complexes：QSPR (quantitative structure peorperty relationship) study

The amidoximated polyacrylonitrile (PAN) fiber Fe complexes were prepared and used as the heterogeneous Fenton catalysts for the degradation of 28 anionic water soluble azo dyes in water under visible irradiation. The multiple linear regression (MLR) method was employed to develop the quantitative structure property relationship (QSPR) model equations for the decoloration and mineralization of azo dyes. Moreover, the predictive ability of the QSPR model equations was assessed using Leave-one-out (LOO) and cross-validation (CV) methods. Additionally, the effect of Fe content of catalyst and the sodium chloride in water on QSPR model equations were also investigated. The results indicated that the heterogeneous photo-Fenton degradation of the azo dyes with different structures was conducted in the presence of the amidoximated PAN fiber Fe complex. The QSPR model equations for the dye decoloration and mineralization were successfully developed using MLR technique. MW/S (molecular weight divided by the number of sulphonate groups) and NN=N (the number of azo linkage) are considered as the most important determining factor for the dye degradation and mineralization, and there is a significant negative correlation betweenMW/S or NN=N and degradation percentage or total organic carbon (TOC) removal. Moreover, LOO and CV analysis suggested that the obtained QSPR model equations have the better prediction ability. The variation in Fe content of catalyst and the addition of sodium chloride did not alter the nature of the QSPR model equations.     

松花江中取代苯酚和苯胺类的生物降解性及QSBR研究

以松花江水细菌为接种源，用碘量法分别测定了28种苯酚及苯胺类化合物的BOD5值，采用QSBR程序软件计算分子量Mw,分子体积Mv，及电离常数pKa,用ClogP程序计算了疏水性参数logP.对28种取代苯的BODT值与其物化参数间进行了回归分析，得到如下最佳回归方程，BODT＝87．5571＋5．958pKa-0.73W,n=28,R^2=0.874,SE=10.33,F=86.85,P=0.应用所得QSBR模型，预测了28种化合物的BODT值，计算了残差，并初步探讨了生物降解机理。     

全氟辛酸(PFOA)厌氧生物可降解性

全氟辛酸(PFOA)的可生物降解性对阐明其环境归趋具有重要意义.根据前人的还原降解研究成果,采用PFOA摩尔回收率、氟离子浓度、乙酸根浓度、2H-PFOA[F(CF_2)_6CHFCOOH]浓度和短链(C8)全氟羧酸(PFCAs)浓度的变化等作为指标,研究PFOA的厌氧可生物降解性.结果表明,活菌降解样中PFOA摩尔回收率由培养期初(3d)的101%±5%降至培养期末(250 d)的85.6%±3.9%,而氟离子浓度则由培养期初(3 d)的0.59 mg·L~(-1)±0.02 mg·L~(-1)增至培养期末(250 d)的0.63 mg·L~(-1)±0.02 mg·L~(-1),且检出了一定量的乙酸根、2H-PFOA和短链PFCAs,但是这却和其对照样中相应指标的变化类似,且不存在显著性差异.由此可见,尽管热力学计算结果表明还原脱氟产生的热量足够维持微生物生命活动,但在本研究的实验条件下却并没有发现PFOA可被生物降解的证据.     

人工神经网络及分子拓扑参数在酚类有机物QSBR研究中的应用

利用分子拓扑参数作为输入参数,探索了人工神经网络对２７种酚类有机物的定量结构－生物降解性能关系（ＱＳＢＲ）。结果表明,将人工神经网络运用于有机物的生物降解性能建模是可行的。所建模型预测结果和文献数据十分接近,预测能力优于已有文献报道,且能够较好区分同分异构体。     

A test method for determining biodegradabilityof organic substances

ＡｔｅｓｔｍｅｔｈｏｄｆｏｒｄｅｔｅｒｍｉｎｉｎｇｂｉｏｄｅｇｒａｄａｂｉｌｉｔｙｏｆｏｒｇａｎｉｃｓｕｂｓｔａｎｃｅｓＭａｉＷｅｎｎｉｎｇ；ＪｉａｎｇＺｈａｎｐｅｎｇ；ＧｕＸｉａｓｈｅｎｇ（ＤｅｐａｒｔｍｅｎｔｏｆＥｎｖｉｒｏｎｍｅｎｔａｌＥｎｇｉ...     

含氮农药的好氧生物降解性能及废水治理对策

从动力学角度出发,利用长期驯化的菌种,对乙草胺,阿特拉津,西草净,赛克津等４种含氮农药的好氧生物降解性能进行了研究,并对含氮农药废水提出了治理对策,结果表明,４种含氮农药的好氧生物降解性能都很差,均属于难生物降解有机物,降解过程均符合一级降解动力学模式,它们的生物降解速率常数分别为０．００３５３Ｌ（ｇ．ｈ）,０．００５７７Ｌ／（ｇ．ｈ）,０．００１６０Ｌ／（ｇ．ｈ）,０。０４５６Ｌ／（ｇ．ｈ）进一     

腈纶废水溶解性有机物的分级解析及可生化性

采用超滤膜法将腈纶废水中溶解性有机物分离为6个不同相对分子质量组分,分析不同组分的溶解性有机碳、UV₂₅₄、SUVA含量和分布情况,应用紫外吸收光谱、傅里叶变换红外光谱等光谱学分析方法对各组分物质结构进行定性分析,评价各组分的可生化性.结果表明废水中以相对分子质量< 3kDa的有机物为主,占比为（56.75±1.38）%;相对分子质量为3k~10kDa的有机物占比为（25.76±1.40）%;相对分子质量> 10kDa的有机物占比为（17.49±0.98）%,且该组分有机物的芳香度高.不同相对分子质量组分的紫外光谱和红外光谱均呈现相似吸收峰,均存在酰基、羧基、羰基及芳香族化合物和不饱和双键类有机物.各组分可生化性结果表明,废水中相对分子质量> 10kDa有机物是腈纶废水低可生化性的主要原因,可能是造成腈纶废水难以达标排放的根源.研究结果可为该废水处理工艺的开发与优化提供重要的指导.     

农药废水有机物生物降解性能评价及难降解有机物治理对策

采用气相色谱质谱联用（ＧＣ－ＭＳ）方法对某典型农药生产废水的有机物组分进行了测定，然后使用由一级反应动力学模型导出的单项有机物的生物降解速率常数，对各有机物在废水生物处理过程中的降解性能进行了评价，结果表明，该废水中易降解的有机物有２５种，可降解的有２种，难降解的２种；主要的难降解有机物是甲拌磷。对甲拌磷的排放进行了调查，并提出了相应的污染源治理方案。     

Insights on the solubilization products after combined alkaline and ultrasonic pre-treatment of sewage sludge

This work provides insights on the solubilization products after a simultaneous combination of alkaline and ultrasonic (ALK + ULS) pre-treatment of sewage sludge. Soluble chemical oxygen demand (SCOD) increased from 1200 to 11,000 mg/L after such treatment. Organics with molecular weight around 5.6 kDa were solubilized because of the synergistic effect of ultrasound and alkali. Organics with molecular weight larger than 300 kDa increased from 7.8% to 60%, 16% and 42.3% after ULS, ALK and ALK + ULS treatment, respectively. Excitation emission matrix fluorescence spectroscopy analysis identified soluble microbial product-like and humic acid-like matters as the main solubilization products. Sludge anaerobic biodegradability was significantly enhanced with the simultaneous application of ALK + ULS pre-treatment. ALK + ULS pre-treatment resulted in 37.8% biodegradability increase compared to the untreated sludge. This value was higher compared to the biodegradability increase induced by individual ALK pre-treatment (5.7%) or individual ULS pre-treatment (20.7%) under the same conditions applied.     

CLT酸生产废水的Fenton氧化预处理试验研究

针对CLT酸生产废水高含盐、高有机物浓度、难生物降解的特点,采用Fenton氧化对CLT酸生产废水进行了预处理试验研究,考察并确定了H2O2和FeSO4·7H2O用量及二者的摩尔比,pH值以及反应时间对H2O2剩余量以及COD去除率的影响.试验结果表明,在废水的初始pH值3~4,H2O2和FeSO4·7H2O的投加量分别为20mL/L和10g/L,反应时间为30min时,反应过程中H2O2恰好全部消耗,COD的去除率为56%.Fenton氧化预处理能明显改善CLT酸废水的可生化性,原水的BOD5/COD值为0.075,经最佳试验条件处理后可升高至0.37.GC-MS分析结果表明,原水中检测到的6种主要苯系有机污染物在Fenton氧化后均未检出,利于废水后续进行生化处理.试验表明,采用Fenton氧化技术对CLT酸生产废水进行预处理是可行的.     

Insights on the solubilization products after combined alkaline and ultrasonic pre-treatment of sewage sludge

This work provides insights on the solubilization products after a simultaneous combination of alkaline and ultrasonic(ALK + ULS) pre-treatment of sewage sludge.Soluble chemical oxygen demand(SCOD) increased from 1200 to 11,000 mg/L after such treatment. Organics with molecular weight around 5.6 k Da were solubilized because of the synergistic effect of ultrasound and alkali. Organics with molecular weight larger than300 k Da increased from 7.8% to 60%, 16% and 42.3% after ULS, ALK and ALK + ULS treatment, respectively. Excitation emission matrix fluorescence spectroscopy analysis identified soluble microbial product-like and humic acid-like matters as the main solubilization products. Sludge anaerobic biodegradability was significantly enhanced with the simultaneous application of ALK + ULS pre-treatment. ALK + ULS pre-treatment resulted in 37.8% biodegradability increase compared to the untreated sludge. This value was higher compared to the biodegradability increase induced by individual ALK pre-treatment(5.7%) or individual ULS pre-treatment(20.7%) under the same conditions applied.     

氯代芳香化合物生物降解性能与其化学结构的相关性

应用结构－活性定量关系研究方法,对氯代芳香化合物的好氧生物降解性能与其化学结构间的关系进行了研究,并建立了受试物的好物降解速率常数与４个高阶分子连接性指标及取代基电子效应数为结构参数的定量关系,分析表明,有机物取代基的电性能数和空间构型是影响受试物好氧生物降解性能的２个重要因素。