Fully integrated approach: an alternative solution of coupling a GIS and diffuse pollution models

As a tool for management, query, visualization and analysis of spatially referred information, GIS has been recognized as a method to aid the modeling of diffuse pollution and visualize the results in a spatial context. A common question in integrating diffuse pollution models and GIS is to choose a suitable coupling approach, in which the feature of diffuse pollution models should be taken into account. In this paper, we report on our experience in coupling a distributed diffuse pollution model with a GIS. A prototype of fully integrated system is developed in this paper. This system has high flexibility, extendibility and great data management efficiency. Differences in applicability of loose coupling, tight coupling and fully integrated approaches are addressed. It is concluded that the fully integrated approach can avoid tanglesome data exchange and routine execution and more robust than loose and tight coupling approaches and is suitable for distributed diffuse pollution modes.     

Migration behavior and in-situ bioremediation of chlorinated hydrocarbon solvent in vadose zone: a review北大核心CSCD

It is of great significance for in-situ bioremediation to clarify the migration behavior and biodegradation laws of chlorinated hydrocarbon solvents (CHS) in the vadose zone. We systematically summarized the phase distribution of CHS, the interaction between different phases, and the migration characteristics and clarified the evolution rules of CHS under different phases in the polluted vadose zone. CHS exists in the vadose zone as the NAPL, dissolved phase, adsorbed phase, gas phase, and other phases, where there are three decay evolution stages: early, middle, and late stages. Phase change and diffusion matrix size are important indicators at different stages; at the same time, gas, solid, liquid and NAPL phase CHS have a variety of interactive relationships in the vadose zone. Subsequently, the characteristics of the three main biological metabolic pathways of CHS in the vadose zone–aerobic co-metabolism, direct oxidation and anaerobic reduction, and dechlorination–and their influencing factors were summarized. Generally speaking, the anaerobic dechlorination capacity decreases with a decrease in the number of chlorine atoms, whereas the aerobic degradation capacity increases with a decrease in the number of chlorine atoms. The current status of in-situ remediation of CHS in the vadose zone was summarized using biostimulation and bioaugmentation methods, indicating that adding nutrient substances and injecting anaerobic dechlorination strains of Dehalococcoides are effective means of remediation. Simultaneously, the factors influencing the biodegradation of CHS in the vadose zone were elaborated to acquire a systematic insight into the significance of redox characteristics (oxygen) on the degradation of CHS. Finally, research on the biodegradation of CHS in the vadose zone is prospected, and it is necessary to carry out research on the interactive relationship between different phases of CHS, the data monitoring of CHS, the structure of the functional bacterial community, and research and development of active strains to provide theoretical guidance for the in-situ remediation of CHS in the vadose zone. © 2022 Science Press. All rights reserved.     

Evaluation of soil microbial toxicity of waste foundry sand for soil-related reuse

The relationship between the chemical con- taminants and soil microbial toxicity of waste foundry sand （WFS） was investigated. Five different types of WFS from typical ferrous, aluminum, and steel foundries in China were examined for total metals, leachable metals, and organic contaminants. The soil microbial toxicity of each WFS was evaluated by measuring the dehydrogenase activity （DHA） of a blended soil and WFS mixture and then comparing it to that of unblended soil. The results show that the five WFSs had very different compositions of metal and organic contaminants and thus exhibited very different levels of soil microbial inhibition when blended with soil. For a given WFS blended with soil in the range of 10wt.%-50wt.% WFS, the DHA decreased almost linearly with increased blending ratio. Furthermore, for a given blending ratio, the WFSs with higher concentrations of metal and organic contaminants exhibited greater microbial toxicity. Correlation analysis shows that the relationship between ecotoxicity and metal and organic contaminants of WFSs can be described by an empirical logarithmic linear model. This model may be used to control WFS blending ratios in soil-related applications based on chemical analysis results to prevent significant inhibition of soil microbial activity.     

Seismic vulnerability assessment of water supply network in Tianjin,China

The water supply network （WSN） system is a critical element of civil infrastructure systems. Its complexity of operation and high number of components mean that all parts of the system cannot be simply assessed. Earthquakes are the most serious natural hazard to a WSN, and seismic risk assessment is essential to identify its vulnerability to different stages of damage and ensure the system safety. In this paper, using a WSN located in the airport area of Tianjin in northern China as a case study, a quantitative vulnerability assessment method was used to assess the damage that the water supply pipelines would suffer in an earthquake, and the finite element software ABAQUS and fuzzy mathematic theory were adopted to construct the assessment method. ABAQUS was applied to simulate the seismic damage to pipe segments and components of the WSN. Membership functions based on fuzzy theory were established to calculate the membership of the components in the system. However, to consider the vulnerability of the whole system, fuzzy cluster analysis was used to distinguish the importance of pipe segments and components. Finally, the vulnerability was quantified by these functions. The proposed methodology aims to assess the performance of WSNs based on pipe vulnerabilities that are simulated and calculated by the model and the mathematical method based on data of damage. In this study, a whole seismic vulnerability assessment method for a WSN was built, and these analyses are expected to provide necessary information for a mitigation plan in an earthquake disaster.     

Telling Duckweed Apart:Genotyping Technologies for the Lemnaceae

The family of Lemnaceae,commonly called duckweed,comprise five genera and 37 species of aquaticmonocotyledonous plants that are endemic to lakes,ponds and brackish water bodies on most continents. They are angiospermsthat have the highest biomass production rate and have been used to remediate wastewater from both municipal andindustrial sources. With these attractive features,duckweed is poised to be a novel agricultural platform that can complementcurrent terrestrial crops. In addition,their remarkable ability to adapt to diverse climates and conditions may provide newunderstanding of stress tolerance and genome adaptability mechanisms. However,one of the first challenges facing theseapplications is to establish reliable and rapid methods for identification of closely related strains that may have very differentbehaviour or properties. This review article summarizes the state of the arts for this endeavour and provides the outlook for thisquest in the near future.     

An overview of the environmental finance policies in China: retrofitting an integrated mechanism for environmental management

Considering the significant roles of the policies in developing environmental finance, an overview is conducted on the environmental finance policies （EFPs） in China. This paper analyzed the definition, scope, evolution and main instruments of EFPs. The implementation progress of financial activities on each instrument are investigated respectively. Then the experiences learned from and failures discovered in the development of the EFPs are discussed well recommendations for further improvement of the EFPs and their implementation are provided. Our study found that the EFPs have been established in China after a four-phase evolution since the early 1980s. The policies have played a critical role in leading to a rapid development in environmental finance by involving more financial instruments to accomplish the objective-led environmental plans. Driven by the policies, the new green credit （GC）, green security （GS）, and green insurance （GI） instruments have been phased in as supplements to the conventional command and control approaches to improve the environmental governance of financial activities and pollution sources. However, the market mechanism of financial institution is limited due to their defensive and incapable performance on implementation some of EFP instruments. To further strengthen the effectiveness of EFPs in facilitating environmental man- agement, recommendations are made mainly on the aspects including developing more specific policy guidelines, enhancing information sharing and disclosure, providing sufficient economic incentives, establishing environmental liabilities with financial activities, and involving issues related to climate change, and biodiversity and ecosystem service.     

Modeling of Ce（IV） transport through a dispersion flat combined liquid membrane with carrier P507

A mathematical model for the transport of Ce （IV） from hydrochloric acid solutions through dispersion flat combined liquid membrane （DFCLM） with contain 2- ethyl hexyl phosphonic acid-mono-2-ethyl hexyl ester （P507） as the carrier, dissolved in kerosene as the membrane solution have been studied. This process of facilitated transport, based on membrane technology, is a variation on the conventional technique of solvent extraction and may be described mathematically using Fick＇s second law. The equations for transport velocity are derived considering the diffusion of P507 and its metallic complexes through the liquid membrane. In this work, the system is considered to be in a transient state, and chemical reaction between Ce（IV） and the carrier to take place only at the solvent-aqueous interfaces. Model concentration profiles are obtained for the Ce（IV）, from which extraction velocities are predicted. The experimental and simulated Ce（IV） extractions showed similar tendencies for a high Ce （IV） concentration and acidity case.The model results indicate that high initial Ce（IV） concentrations and acidity both have detrimental effects on Ce（IV） extraction and stripping. The diffusion coefficient of Ce（IV） in the membrane and the thickness of diffusion layer between feed phase and membrane phase are obtained and the values are 6.31 × 10-8m2·s-1 and 31.2 μm, respectively. The results are in good agreement with experimental results.     

Impacts of surfactants on the ecotoxicological effects of TiO2-NP and/or Cd contamination in sediments北大核心CSCD

Surfactants may alter the interaction between engineered nanoparticles (ENP) and coexisting pollutants, and further influence the ecotoxicity of these pollutants. This research aimed to evaluate the impacts of the surfactant sodium dodecyl benzene sulfonate (SDS) on the ecotoxicological effects of TiO2-NP and Cd combined contamination in freshwater sediments by deposit-feeding gastropoda Bellamya aeroginosa. We investigated the effects of TiO2-NP and/or Cd contamination in the presence of different concentrations of SDS on DNA damage, Na+, K+-ATPase activities, malondialdehyde (MDA) levels, and protein carbonyl (PCO) levels in the hepatopancreas of B. aeroginosa following 21-d chronic sediment bioassay. The results showed that low concentration (5 μg g-1) of Cd had no toxicity to B. aeroginosa, while relatively high concentration (25 μg g-1) displayed obvious toxicity, and that SDS could significantly enhance the toxicity of Cd to B. aeroginosa. TiO2-NP with nontoxic concentration could enhance the toxicity of Cd with low concentration to B. aeroginosa, but had no effects on the toxicity of Cd with high concentration. SDS could significantly enhance the toxicity of TiO2-NP and Cd combined contamination to B. aeroginosa in a SDS-concentration-dependent manner. When assessing the potential environmental risk of ENP, we should not only focus on the toxicity of ENP itself, or the interaction between ENP and coexisting contaminants, but also should consider the potential impacts of surfactants and other environmental factors.     

A 14-year measurement of toxic elements in atmospheric particulates in Hong Kong from 1995 to 2008

Toxic elements in the atmosphere can enter and accumulate in the human body, seriously impacting human health. In this study, we analyzed a 14-year （1995-2008） measurement of three toxic elements （As, Cd and Cr） in PMlo in Hong Kong, China. The pollution of these toxic elements in Hong Kong was not serious. The trend analysis showed that As and Cr in PM10 increased at a statistically significant level （p〈0.05） during the 14-year period, while the Cd in PM10 did not change significantly. Typical seasonal variations were observed for all three toxic elements, largely in relation to the Asian monsoon. Hourly 10-day backward trajectories were computed and cate- gorised into four groups. The continental air masses showed much higher concentrations of the three toxic elements than the marine air masses. The abundances of As and Cd in the PM10 were much higher in the continental air masses than those in the marine air masses, while the abundances of Cr showed an opposite pattern. The trends of the three toxic elements in East China＇s air mass were consistent with those in the overall data set ofHong Kong. Examination of the toxic element data recorded at urban sites and a roadside site also indicated a large contribution of external air masses to particulate As and Cd in Hong Kong. These results suggest that the long-range transport from the mainland of China is the dominant contributor to particulate As and Cd, while both local and long-distance sources determine the particulate Cr in Hong Kong.     

PM2.5: global progress in controlling the motor vehicle contribution

It is well established that ambient particles in the size range of 2.5 microns or less case a wide variety of adverse health effects. According to a recent study from the World Health Organization, in 2010 these effects resulted in approximately 3.2million premature deaths with vehicles being one of the significant contributors. Diesel vehicle particulate emissions which are virtually all smaller than 2.5 microns raise additional special concerns due to their carcinogenicity and high ratio of black carbon （BC） to organic carbon; black carbon has recently been found to be the second most important contributor to climate change after carbon dioxide. Other pollutants emitted by diesels and other vehicles such as the oxides of nitrogen and volatile organic compounds also contribute to ambient particulate matter smaller than 2.5 microns in size （PM2.5） after undergoing secondary transformations in the atrno- sphere. Technologies have dramatically reduce vehicle been developed that can emissions when clean, low sulfur fuels are available and these technologies are being phased in throughout the industrialized world resulting in a global decrease in particulate matter （PM） and BC emissions from vehicles. However the vehicle population is growing rapidly in the developing world, leading to increases in emissions in many countries. Unless these rapidly industrializing countries move to state of the art vehicles and clean fuels, global PM, BC and NOx emissions from road vehicles will start to turn up over the next 10 to 15 years.     

Utility of the QSAR modeling system for predicting the toxicity of substances on the European inventory of existing commercial chemicals∗

Many chemicals are in common commercial use for which no information on the environmental fate or toxicity exists. Recent legislation requires that many substances be assessed for their toxicity to aquatic organisms within a very short time and determine which of these chemicals need to be studied in greater detail. It would be impossible to measure the acute and chronic effects of all of these compounds on a single organism, let alone a battery of different types of organisms, communities or ecosystems. Initially, the chemicals on the European Inventory of Existing Commercial Chemical Substances (EINECS) need to be screened and relative hazard to the environment determined. In response to OECD directives, there has been a great deal of activity by government and industry scientists. At the International Workshop on Advances in Environmental Hazard and Risk Assessment it was concluded that quantitative structure activity relationships (QSAR) could and should be used in the hazard assessment process. Papers published in that volume outline the advantages, disadvantages, limitations, advances and research requirements.

The QSAR, structure‐activity based chemical modeling and information system, which was developed by the US‐Environmental Protection Agency was used to predict the acute toxicity of 113 substances from the “Old Substances”; list of the German government to the four commonly used aquatic toxicity test organisms: Daphnia magna (DM), fathead minnow (FHM), rainbow trout (RBT), and blue‐gill sunfish (BG).

Of these compounds the QSAR system predicted the acute toxicity of 87 substances towards fathead minnow. For the other three species examined the QSAR system could be used to predict toxicity for 78 compounds.

The predicted toxicities were compared to observed toxicities of compounds which have been evaluated and stored in the “Aquire”; data base. Observed toxicity values were available for at least one species for 38 compounds. The toxicities of some compounds are well predicted while those of other compounds were not well predicted. Overall, the QSAR system accurately classified the acute toxicity ranges of 50%, 64%, 56% and 56% of the compounds investigated for DM, FHM, RBT and BG, respectively. Of the compounds studied 10 were very poorly predicted, of these the QSAR system overpredicted the toxicity of three, while underpredicting the toxicity of seven. Of these seven compounds, five contained amino groups.     

农药类化合物对大型溞的毒性作用模式:与基线毒性化合物比较研究

农药在控制有害生物的同时,对水生生态系统产生较大的毒性效应。本文通过实验获得了25种基线化合物对大型溞的急性毒性数据,并与57种农药类化合物对大型溞的急性毒性数据进行比较研究,同时根据体外浓度LC_(50)、生物富集因子BCF和体内临界浓度CBR的关系,计算了这些化合物在大型溞体内的临界浓度,研究了农药类化合物对大型溞的毒性作用机理。结果表明,基线化合物在大型溞体内的临界浓度log1/CBR值在一个很窄的范围波动,而农药类化合物在大型溞体内的临界浓度log1/CBR值范围广且较高。这说明多数农药类化合物对大型溞为反应性毒性作用模式。其中,除草剂对大型溞的毒性显著低于杀菌剂和杀虫剂对大型溞的毒性。这可能是因为除草剂主要通过干扰植物光合作用、植物激素或植物分子合成发挥毒性效应,从而导致其对大型溞的生理系统难以发生反应性毒性效应。而杀虫剂和杀菌剂主要通过干扰生物神经系统、生殖系统、呼吸作用或大分子合成发挥毒性效应,因此易与大型溞生理系统发生生物化学反应,从而具有较高的毒性效应。本文分别建立了除草剂、杀菌剂和杀虫剂对大型溞的急性毒性QSAR模型。除草剂对大型溞的急性毒性机理较简单,其毒性与化合物疏水性程度和离子化程度有关;而杀菌剂对大型溞的急性毒性主要与化合物的标准生成热和极性表面积有关;杀虫剂对大型溞的急性毒性作用机理较复杂,它们对大型溞的毒性效应与其和生物分子之间的氢键和范德华力有关。     

基于形态修正的描述符构建可电离化合物对大型溞急性毒性的QSAR模型

在环境水体中,可电离有机化合物(IOCs)可解离为分子和离子形态。研究表明,IOCs离子形态的环境行为、毒性效应等都与其分子形态存在较大差异,因而在研究IOCs环境行为、毒性效应时不应忽略离子化的影响。在构建IOCs相关预测模型时如何表征离子化的影响是当前研究的重要内容之一。探讨了采用基于形态修正的描述符构建IOCs水生毒性预测模型的可行性。具体而言,采用逐步多元线性回归(MLR)方法,构建了可预测63种取代酚、取代苯甲酸和取代苯胺等IOCs对大型溞急性毒性的定量结构-活性关系(QSAR)模型。与仅采用分子形态描述符的模型相比,使用基于形态修正描述符的模型决定系数(R2)、去一法交叉验证系数(Q2LOO)、外部验证系数(Q2EXT)等参数从0.622～0.705提高到了0.840～0.875,表明基于形态修正描述符的模型具有更好的拟合优度、稳健性和预测能力。因此,在将来的研究中,可采用基于形态修正的描述符构建IOCs水生毒性效应预测模型。     

Acute toxicity of industrial endocrine-disrupting chemicals,natural and synthetic sex hormones to the freshwater planarian,Dugesia japonica

Many chemicals commonly occurring in surface water are found to be hormonally active. Fourteen compounds including four sex hormones, three synthetic hormones, one non-steroidal anti-androgen, and six industrial endocrine-disrupting chemicals were selected to examine their acute toxicities on the freshwater planarian, Dugesia japonica. Among all test chemicals, diethylstilbestrol had the highest toxicity. Relatively, the toxicities of the synthetic hormones were higher than the natural ones. Among the six industrial endocrine-disrupting chemicals tested, bisphenol A was the most toxic, with a 48-h LC₅₀ of 8.3 mg L^?1. Overall, the natural or synthetic hormones, other than estrone and estriol, were more acutely toxic to planarians than the industrial endocrine disruptors tested. The acute toxicities of the test chemicals to Dugesia japonica were in the same order of magnitude as those to Daphnia magna based on available published data. Despite this study used non-environmentally relevant levels, such kinds of chemicals do not exist singly in the aquatic environment, but typically act in synergistic and/or additive ways in the complex environmental mixtures, and the total estrogen equivalents are much higher than a single chemical. This study stands as a starting point for other acute and chronic assays, namely using mixtures.     

Comparative quantitative structure–activity relationship (QSAR) study on acute toxicity of triazole fungicides to zebrafish

We employed two-dimensional quantitative structure–activity relationship (2D-QSAR) and hologram QSAR (HQSAR) methods to quantitatively investigate the mechanism and active site of toxicity for Danio rerio exposed to triazole fungicides. Our results showed that 2D-QSAR models constructed using the energy of the lowest unoccupied molecular orbit, the net C atom charges, the octanol–water partition coefficient and the molecular shape factor had higher predictive abilities. HQSAR models containing the fragment distinctions atoms (As), bonds (Bs), chirality (Ch) and donors and acceptors (D&A) had higher reliability. It was found that 2D-QSAR results explaining the toxicity mechanism were consistent with HQSAR. In summary, the hydrophobicity and shape/size of the molecule were the important factors influencing the toxic effect of these chemicals against D. rerio. In addition, electron exchange may occur between these fungicides and the target. The study provided a method to evaluate the environmental risk of chemicals with a similar structure, based on the QSAR models obtained.     

Indoor air pollution: A review∗

Relationships between toxicities of substituted aromatic hydrocarbons to Daphnia magna and to Fathead minnows or Photobacterium phosphoreum were studied based on structure‐activity equations we established. Good relationships between toxicities of chemicals to Daphnia magna and to Fathead minnows, Photobacterium phosphoreum were found for a wide range of chemicals. The toxicity data of fish can be predicted by the toxicity data of Daphnia magna or Photobacterium phosphoreum. It is probable that the toxicities of chemicals to the three organisms are similar.     

Water Quality Criteria for European Freshwater Fish

1. For water pollution control purposes, the concentration-addition model for describing the joint effects of mixtures of toxicants on aquatic organisms is appropriate; in this model the contribution of each component in the mixture is expressed as a proportion of the aqueous concentration producing a given response in a given time (e.g. p 96-h LC50).

2. Examination of available data using this model shows that for mixtures of toxicants found in sewage and industrial effluents, the joint acutely-lethal toxicity to fish and other aquatic organisms is close to that predicted, assuming simple addition of the proportional contribution from each toxicant. The observed median value for the joint effect of these toxicants on fish is 0.95 of that predicted, and the corresponding collective value for sewage effluents, river waters, and a few industrial wastes, based on the toxicity of their constituents, is 0.85, while that for pesticides is 1.3.

3. The less-than-predicted effect of commonly-occurring toxicants in some mixtures may be partly attributable to small fractions of their respective LC50 values having a less-than-additional effect. However, recent research has shown that for some organic chemicals which have a common quantitative structure-activity relationship (QSAR), their joint action as determined by acute toxicity is additive at all concentrations.

4. The few (unpublished) data available for the long-term lethal joint effect on fish of toxicants in mixtures suggest that they may be markedly more than additive, a phenomenon that needs confirmation and further investigation.

5. In the few studies on the sub-lethal effects on fish (eg growth), the joint effect of toxicants has been consistently less-than-additive which suggests that as concentrations of toxicants are reduced towards the levels of no effect, their potential for addition is also reduced. There appear to be no marked and consistent differences between the response of different species to mixtures of toxicants.

6. Field studies have shown that reasonably accurate toxicity predictions based on chemical analysis can be made if the waters which are polluted are acutely lethal to fish, and that a fish population of some kind can exist where the median 2 p t LCSOs (rainbow trout) is < 0.2. It is not known whether this condition is equivalent to a C p NOEC of 4.0 (ie the sum of the individual fractions of the NOEC for the species present), or to a NOEC of < 1.0 for each individual toxicant (i.e. fractions of the NOEC are not summed).

7. In general, the joint effect of the common toxicants on lethal and sub-lethal responses of fish is not explained by variations in the uptake of the individual toxicants concerned; this may not apply for those chemicals with a common QSAR, although there is little experimental evidence in this field.

8. There is an immediate need for more empirical studies on the joint effect of mixtures of toxic units of individual components, and the relation between long- and short-term lethal and non-lethal joint effects. This applies to mixtures of commonly occurring toxicants as well as to mixtures of organic chemicals with a common QSAR. The data obtained should be reinforced by studies on the mechanisms of interaction of toxicants. More field studies which relate water quality to the structure and productivity of fish populations are also required, involving direct measurements of fractional toxicity of the river water wherever possible.

9. The concentration-addition model appears to be adequate to describe the joint effect of commonly-occurring constituents of sewage and industrial wastes, and for tentative predictions of the joint effect on fish populations of toxicants present at concentrations higher than the EIFAC recommended values. However, concentrations lower than the EIFAC recommended values may make an increasingly lesser contribution to the toxicity of mixtures of toxicants and there may be a need to adjust the tentative water quality criteria downwards where two or more toxicants are present at concentrations close to these values. For toxicants with a common QSAR, their additive joint action may necessitate the setting of water quality criteriafor this group as a whole and not on the basis of individual compounds. However, too little is known of their precise joint action where the combined concentration produces a sub-lethal response.     

有机毒物对水蚤的急性毒性

对水蚤的毒笥试验数据是被广泛用于评价化合物水生生态效应的重要依据，检测有机化合物的毒性时，需特别注意待测物的难溶性，挥发性及易光解性，检测了多种氯代芳烃的ＥＣ５０值，其１８ｈ的结果与２４ｈ的结果相近，检测了２４种硝基芳烃的毒性，不同方法计算的ＥＣ５０值一致。     

基于QSAR模型的磺胺与群体感应抑制剂对枯草芽孢杆菌联合慢性毒性规律初探

群体感应抑制剂是抗生素最有可能的替代品,两者在环境中的共存会对生物造成联合毒性影响。以革兰氏阳性菌枯草芽孢杆菌(Bacillus subtilis,B.subtilis)为模式生物,3种群体感应抑制剂(呋喃酮、吡咯酮和吡咯)和磺胺类药物为研究对象,测定了20 h单一和联合毒性。结果显示,3种群体感应抑制剂和磺胺的联合毒性分别表现为相加和拮抗。同时根据不同的联合毒性效应,以药物和蛋白分子的对接结合能(Ebinding)作为结构参数分别构建了联合毒性的QSAR模型,并分析了不同毒性效应下混合物中各组分的相互作用关系。结果表明,无论是相加还是拮抗,在二元混合体系中磺胺与其靶蛋白DHPS的有效结合浓度总是高于群体感应抑制剂与Lux S的有效结合浓度;但当产生拮抗作用时,磺胺与DHPS的有效结合浓度相对较低,推测可能是群体感应抑制剂的存在使得磺胺由分子态变为离子态,从而使其难以穿过细胞壁与DHPS结合导致的。本研究为建立和分析联合毒性的QSAR模型提供了一定的理论基础。     

Toxicity of substituted benzaldehydes to photobacterium phosphoreum and quantitative structure‐activity relationship

Acute toxicities (15min‐EC₅₀) of 21 substituted benzaldehydes to Photobacterium phosphoreum were determined. A quantitative structure‐activity relationship (QSAR) was developed using molecular connectivity indices and quantum chemical parameters, which show that the toxicity is influenced mainly by the difference of the simple and valence‐corrected fourth path molecular connectivity, polarizability, dipole moment, and the most negative net atomic charge on an atom. This study further shows that benzaldehydes are reactive chemicals, which exhibit bioreactive toxicity.