Homology modeling of anti-parathion antibody and its interaction with organophosphorous pesticides and analogues

The mechanism of specific recognition in pesticide immunochemistry was investigated by computer-based strategy, and a rapid method for the identification of antibody specificity was developed. Based on the previously produced anti-parathion monoclonal antibody (mAb), the DNA sequence was analyzed by polymerase chain reaction (PCR). From the translated amino acid sequences, a three-dimensional structure of the antibody was constructed by homology modeling method, and then it was coordinated by 1 ns molecular dynamics under the explicit solvent condition. The stereochemical property and folding quality were further assessed by Procheck and Profile-3D. The self-compatibility score for the antibody model was 98.7, which was greater than the low score 46.2 and close to the top score 102.6. In addition, parathion and several structural analogues were docked to the constructed antibody structure. The docking results showed that the interaction energy (-40.54 kcal/mol) of antibody-parathion complex was the lowest among all the tested pesticides, which accounted for the high specificity of the antibody to parathion and perfectly matched with the experimental data. Moreover, three residues, Phe165, Asp107 and Thr100 were recognized as the most important residues for antibody reacting with parathion. The interaction energy negatively correlated with the antibody specificity.     

Key airborne concentrations of chemicals for emergency response planning in HAZMAT road transportation- margin of safety or survival

The release of chemicals due to road transportation accidents could have adverse consequences such as fatality, physical and financial loss and environmental damage. The purpose of this study was to determine the suitable margin of safety/survival of individuals in HAZMAT road transportation accidents for use in Emergency Response Planning (ERP). In this study, at first, the safety margin and survival margin were defined and proposed. Then, as a case study, the chemical tanker trucks in Iran's road transport fleet were investigated and the full bore rupture of the tanker trucks was considered as the selective scenario. Eventually, safety margin and survival margin were determined using ALOHA and PHAST software and the Chemical Exposure Index (CEI). The results showed that using the CEI, among the selected chemicals, ammonia, chlorine and 1,3-butadiene had the highest chemical release potential with the exposure indices of 597, 548 and 284, respectively, and need further investigation. The possible safety margin obtained in this study was distances over 5100 m (using ALOHA software for ammonia) and 10,983 m (using PHAST software for chlorine). On the other hand, the survival margin was distances over 980 m away from the accident area (using ALOHA software for ammonia) and 620 m away from the accident area (using the PHAST software for chlorine). The results of this study indicate that determining the safety and survival margins surrounding the tanker trucks and containers of chemicals is a critical issue for the emergency response planning and determining the standards of road's safety and survival margins. On the other hand, due to the obtainment of different results by various methods and software, in road accidents, the highest hazard distance is suggested to be considered to determine the safety margin (distances longer than 10,983 m) and survival margin (distances longer than 980 m) for ERP, regardless of the type of used material and software.     

Application of modeling and simulation tools in costs and pollution monitoring

This paper presents the development and application of process modeling and simulation tools to aid in the monitoring and measuring of pollution from industry, and investigate a plant's overall performance. A case study of a generic reduction plant is investigated, taking into account the underlying principles that determine the amount of fluoride emissions released from the plant's processes. The simulation study includes the investigation of the gas cleaning system within the plant, such as the system's operating relationships between the scrubbing efficiency, wear of the scrubber filter bags, maintenance costs and its response to the change of scrubbing circulation. Two sets of simulation runs are performed to seek a balance for the plant's overall system performance, taking into account environmental issues (fluoride emissions) and cost. The final simulation result demonstrates that cost savings can be achieved when the plant operates in a cleaner manner.     

珠江三角洲地区城市群发展对局地大气污染物扩散的影响

为探讨城市群发展对局地气象环境和污染物输送的影响,以珠江三角洲不同时期的下垫面为例,选取有利于和不利于污染扩散的较典型的气象条件,采用数值模拟手段,模拟并分析比较该地区城市群的形成与发展对城市气象环境、污染物分布、城市间污染物输送的影响.结果表明,重污染气象条件下出现长时间逆温现象,凌晨3 :0 0到6:0 0间逆温最强,强度约为2 1℃·hm- 1 ,逆温层厚度达3 0 0m .城市群的发展使得城市夜间的逆温强度增强,逆温持续时间增长;城市群的发展使得城市地区风速减小,重污染气象条件下广州小风区面积约增加2 8% ,佛山约增加45 2 % ,轻污染气象条件下增加较小;重污染气象条件时广州和佛山二氧化硫浓度一般大于45 μg·m- 3,城市群的发展使污染物扩散范围变小,对本地贡献率增大,对其它地区的贡献率减小;地区间氮氧化物和二氧化硫的输送基本量级为10 0 t·d- 1 到数10 1 t·d- 1 ,城市群的发展使污染物不易向外输送,在重污染气象条件时广州二氧化硫输出量由5 1 3 7t·d- 1 减小为42 81t·d- 1 .     

THE EFFECTS OF CLIMATE CHANGE ON STREAM FLOW AND NUTRIENT LOADING'

ABSTRACT: This study assesses the potential impact of climate change on stream flow and nutrient loading in six watersheds of the Susquehanna River Basin using the Generalized Watershed Loading Function (GWLF). The model was used to simulate changes in stream flow and nutrient loads under a transient climate change scenario for each watershed. Under an assumption of no change in land cover and land management, the model was used to predict monthly changes in stream flow and nutrient loads for future climate conditions. Mean annual stream flow and nutrient loads increased for most watersheds, but decreased in one watershed that was intensively cultivated. Nutrient loading slightly decreased in April and late summer for several watersheds as a result of early snowmelt and increasing evapotranspiration. Spatial and temporal variability of stream flow and nutrient loads under the transient climate scenario indicates that different approaches for future water resource management may be useful.     

MACROSCALE HYDROLOGIC MODELING FOR REGIONAL CLIMATE ASSESSMENT STUDIES IN THE SOUTHEASTERN UMTED STATES1

ABSTRACT: A macroscale hydrologic model is developed for regional climate assessment studies under way in the southeastern United States. The hydrologic modeling strategy is developed to optimize spatial representation of basin characteristics while maximizing computational efficiency. The model employs the “grouped response unit” methodology, which follows the natural drainage pattern of the area. First order streams are delineated and their surface characteristics are tested so that areas with statistically similar characteristics can be combined into larger computational zones for modeling purposes. Hydrologic response units (HRU) are identified within the modeling units and a simple three‐layer water balance model, Soil and Water Assessment Tool (SWAT), is executed for each HRU. The runoff values are then convoluted using a triangular unit hydrograph and routed by Muskingum‐Cunge method. The methodology is shown to produce accurate results relative to other studies, when compared to observations. The model is used to evaluate the potential error in hydrologic assessments when using GCM predictions as climatic input in a rainfall‐runoff dominated environment. In such areas, the results from this study, although limited in temporal and spatial scope, appear to imply that use of GCM climate predictions in short term quantitative analyses studies in rainfall‐runoff dominated environments should proceed with caution.     

IDENTIFICATION OF CHANGES IN STREAMFLOW CHARACTERISTICS1

ABSTRACT: A set of procedures for identifying changes in selected streamflow characteristics at sites having long‐term continuous streamflow records is illustrated by using streamflow data from the Waccamaw River at Freeland, North Carolina for the 55‐year period of 1940–1994. Data were evaluated and compared to streamflow in the adjacent Lumber River Basin to determine if changes in streamflow characteristics in the Waccamaw River were localized and possibly the result of some human activity, or consistent with regional variations. Following 1963, droughts in the Waccamaw Basin seem to have been less severe than in the Lumber Basin, and the annual one‐, seven‐, and 30‐day low flows exhibited a slightly increasing trend in the Waccamaw River. Mean daily flows in the Waccamaw River at the 90 percent exceedance level (low flows) during 1985–194, a relatively dry period, were very nearly equal to flows at the same exceedance level for 1970–1979, which represents the 10‐year period between 1940 and 1994 with the highest flows. Prior to the 1980s, flows per unit drainage area in the Waccamaw Basin were generally less than those in the Lumber Basin, but after 1980, the opposite was true. The ratio of base flow to runoff in the Waccamaw River may have changed relative to that in the Lumber River in the late 1970s. There was greater variability in Waccamaw River streamflow than in Lumber River flow, and flow variability in the Waccamaw River may have increased slightly during 1985–1994.     

A SYSTEMATIC ANALYSIS OF THE CONSTRAINTS TO URBAN STREAM ENHANCEMENTS1

ABSTRACT: The environment surrounding urban streams imposes constraints upon stream enhancement projects. Constraints include bridges, culverts, highways, sewer and water lines, lack of easements, and other floodplain structures. The consequences of failure of these infrastructure constraints can be significant and should be considered in the design process. Fault tree analysis provides a systematic technique for analyzing the interactions of events that could lead to infrastructure failure. A case study of a stream in Pittsburgh, Pennsylvania, shows that fault tree analysis can effectively model the interactions between the stream system and the infrastructure constraints and predict the most likely modes of failure. In addition, the relative success of alternative designs and failure mitigation techniques can be assessed using this analysis tool, lending insight into the urban stream enhancement design process. The method could also provide justification in the design permitting process and input for risk assessment.     

COMPARISON OF PARAMETRIC TAIL ESTIMATORS FOR LOW‐FLOW FREQUENCY ANALYSIS1

ABSTRACT: In recent years, several approaches to hydrologic frequency analysis have been proposed that enable one to direct attention to that portion of an overall probability distribution that is of greatest interest. The majority of the studies have focused on the upper tail of a distribution for flood analyses, though the same ideas can be applied to low flows. This paper presents an evaluation of the performances of five different estimation methods that place an emphasis on fitting the lower tail of the lognormal distribution for estimation of the ten‐year low‐flow quantile. The methods compared include distributional truncation, MLE treatment of censored data, partial probability weighted moments, LL‐moments, and expected moments. It is concluded that while there are some differences among the alternative methods in terms of their biases and root mean square errors, no one method consistently performs better than the others, particularly with recognition that the underlying population distribution is unknown. Therefore, it seems perfectly legitimate to make a selection of a method on the basis other criteria, such as ease of use. It is also shown in this paper that the five alternative methods can perform about as well as, if not better than, an estimation strategy involving fitting the complete lognormal distribution using L‐moments.     

STORMFLOW SIMULATION USING A GEOGRAPHICAL INFORMATION SYSTEM WITH A DISTRIBUTED APPROACH1

ABSTRACT: With the increasing availability of digital and remotely sensed data such as land use, soil texture, and digital elevation models (DEMs), geographic information systems (GIS) have become an indispensable tool in preprocessing data sets for watershed hydrologic modeling and post processing simulation results. However, model inputs and outputs must be transferred between the model and the GIS. These transfers can be greatly simplified by incorporating the model itself into the GIS environment. To this end, a simple hydrologic model, which incorporates the curve number method of rainfall‐runoff partitioning, the ground‐water base‐flow routine, and the Muskingum flow routing procedure, was implemented on the GIS. The model interfaces directly with stream network, flow direction, and watershed boundary data generated using standard GIS terrain analysis tools; and while the model is running, various data layers may be viewed at each time step using the full display capabilities. The terrain analysis tools were first used to delineate the drainage basins and stream networks for the Susquehanna River. Then the model was used to simulate the hydrologic response of the Upper West Branch of the Susquehanna to two different storms. The simulated streamflow hydrographs compare well with the observed hydrographs at the basin outlet.