As a basic natural resource and strategic economic resource,the development and utilization of water resources is an important issue related to the national economy and people's livelihood.How to scientifically ev...As a basic natural resource and strategic economic resource,the development and utilization of water resources is an important issue related to the national economy and people's livelihood.How to scientifically evaluate the water resources carrying capacity is the premise to improve the regional water resources carrying capacity and ensure the regional water security.The Gansu section of the Yellow River basin is an important water conservation and recharge area.Whether the water resources in this area can ensure the normal operation of the ecosystem and whether it can carry the sustainable development of social economy is the key to realize the high-quality development of the Yellow River basin.In this study,from the three dimensions of water consumption per capita,water consumption of 10000 yuan GDP and ecological water use rate,by constructing the evaluation index system and index grading standard of water resources carrying capacity,the fuzzy comprehensive evaluation model was used to evaluate the water resources carrying capacity of Gansu section of the Yellow River Basin,in order to provide theoretical decision-making basis for the comprehensive development,utilization and planning management of water resources in Gansu section of the Yellow River basin and even the whole basin,and help the high-quality development of the Yellow River basin.展开更多
Ecological demonstration area (EDA) is an authorized nomination, which should be assessed from several aspects, including ecological, social, environmental, economic ones and so on. It is difficult to advance an exact...Ecological demonstration area (EDA) is an authorized nomination, which should be assessed from several aspects, including ecological, social, environmental, economic ones and so on. It is difficult to advance an exact developing level index of EDA due to its indicator system’s complexity and disequilibrium. In this paper, a framework of indicators was set to evaluate, monitor and examine the comprehensive level of ecological demonstration area (EDA). Fuzzy logic method was used to develop the fuzzy comprehensive evaluation model (FCEM), which could quantitatively reveal the developing degree of EDA. Huiji District of Zhengzhou, Henan Province, one of the 9th group of national EDAs, was taken as a study case. The framework of FCEM for the integrated system included six subsystems, which were social, economic, ecological, rural, urban and accessorial description ones. The research would be valuable in the comprehensive quantitative evaluation of EDA and would work as a guide in the construction practices of Huiji ecological demonstration area.展开更多
This study aims at determining the optimal CO2 separation technology for Chinese refineries, based on current available technologies, by the method of comprehensive evaluation. Firstly, according to the characteristic...This study aims at determining the optimal CO2 separation technology for Chinese refineries, based on current available technologies, by the method of comprehensive evaluation. Firstly, according to the characteristics of flue gas from Chinese refineries, three feasible CO2 separation technologies are selected. These are pressure swing adsorption (PSA), chemical absorption (CA), and membrane absorption (MA). Secondly, an economic assessment of these three techniques is carried out in accordance with cash flow analysis. The results show that these three techniques all have economic feasibility and the PSA technique is the best. Finally, to further optimize the three techniques, a two-level fuzzy comprehensive evaluation model is established, including economic, technological, and environmental factors. Considering all the factors, PSA is optimal for Chinese refineries, followed by CA and MA. Therefore, to reduce Chinese refineries carbon emission, it is suggested that CO2 should be captured from off-gases using PSA.展开更多
The Hani Rice Terraces System, based on gravity-flow irrigation, is one of the Globally Important Agricultural Heritage Systems(GIAHS) pilot sites selected by FAO in 2010. The water resource plays an important role in...The Hani Rice Terraces System, based on gravity-flow irrigation, is one of the Globally Important Agricultural Heritage Systems(GIAHS) pilot sites selected by FAO in 2010. The water resource plays an important role in the sustainable development of this system. The value of water conserved by the forest is influenced by natural, economic and social factors. In this paper, the water quality, per capita water resources, per capita GDP and population density are chosen as indices to construct an index system for a comprehensive evaluation of water resources value. The weights of these indices are 0.443, 0.31, 0.141 and 0.106 respectively, which are determined by the analytic hierarchy process(AHP) method. The water resources value has been assessed by the fuzzy comprehensive evaluation model. The results show that the water resources value in the Hani Rice Terraces System is 4.25 RMB/m^3. Evaluating the value of water resources in the Hani Rice Terraces System can provide a reference for ecological compensation, for raising public awareness of the importance of protecting the system, and ultimately achieving its sustainable development.展开更多
A comprehensive evaluation model based on improved set pair analysis is established. Considering the complexity in decision-making process, the model combines the certainties and uncertainties in the schemes, i.e., id...A comprehensive evaluation model based on improved set pair analysis is established. Considering the complexity in decision-making process, the model combines the certainties and uncertainties in the schemes, i.e., identical degree, different degree and opposite degree. The relations among different schemes are studied, and the traditional way of solving uncertainty problem is improved. By using the gray correlation to determine the difference degree, the problem of less evaluation indexes and inapparent linear relationship is solved. The difference between the evaluation parameters is smaller in both the fuzzy comprehensive evaluation model and fuzzy matter-element method, and the dipartite degree of the evaluation result is unobvious. However, the difference between each integrated connection degree is distinct in the improved set pair analysis. Results show that the proposed method is feasible and it obtains better effects than the fuzzy comprehensive evaluation method and fuzzy matter-element method.展开更多
Because of explosive growth in Internet traffic and high complexity of heterogeneous networks, improving the routing and wavelength assignment (RWA) algorithm in underlying optical networks has become very important...Because of explosive growth in Internet traffic and high complexity of heterogeneous networks, improving the routing and wavelength assignment (RWA) algorithm in underlying optical networks has become very important. Where there are multiple links between different the node pairs, a traditional wavelength-assignment algorithm may be invalid for a wavelength-switched optical networks (WSON) that has directional blocking constraints. Also, impairments in network nodes and subsequent degradation of optical signals may cause modulation failure in the optical network. In this paper, we propose an RWA algorithm based on a novel evaluation model for a WSQN that has multiple constraints. The algorithm includes comprehensive evaluation model (CEM) and directional blocking constraint RWA based on CEM (DB-RWA). Diverse constraints are abstracted into various constraint conditions in order to better assign routing and wavelength. We propose using the novel CEM to optimize routing according to an assessed value of constraints on transmission performance. This eliminates the effects of physical transmission impairments in a WSON. DB-RWA based on CEM abstracts directional blocking conditions in multiple links between network nodes into directional blocking constraints. It also satisfies rigorous network specifications and provides flexibility, scalability, and first-fit rate for the backbone, especially in multiple links between WSON nodes.展开更多
The fuzzy mathematic model was used to evaluate the water quality of six sections in the upper reaches of the Qingshui River Basin. The results showed that tiie water of grade I accounted for a high proportion, with m...The fuzzy mathematic model was used to evaluate the water quality of six sections in the upper reaches of the Qingshui River Basin. The results showed that tiie water of grade I accounted for a high proportion, with mild pollution and strong self-deaning ability; the pollutants (f.g. ammonium nitrogen, total phosphorus and fluoride) at each section mainly came from phosphate mines and phosphorus chemical companies; and the water quaEty among different sections was in the order Chayuan, Xingren Bridge, Xiasi, Locomotive Section, Yingpan, Panghai (from superiority to inferiority). This study has important reference values fof improving the water envifonment, saf^uarding the safely of drinkiiig water supply and scientifically preventing and conttolling water pollution, in the basin.展开更多
When the attributes of unknown targets are not just numerical attributes,but hybrid attributes containing linguistic attributes,the existing recognition methods are not effective.In addition,it is more difficult to id...When the attributes of unknown targets are not just numerical attributes,but hybrid attributes containing linguistic attributes,the existing recognition methods are not effective.In addition,it is more difficult to identify the unknown targets densely distributed in the feature space,especially when there is interval overlap between attribute measurements of different target classes.To address these problems,a novel method based on intuitionistic fuzzy comprehensive evaluation model(IFCEM)is proposed.For numerical attributes,targets in the database are divided into individual classes and overlapping classes,and for linguistic attributes,continuous interval-valued linguistic term set(CIVLTS)is used to describe target characteristic.A cloud modelbased method and an area-based method are proposed to obtain intuitionistic fuzzy decision information of query target on numerical attributes and linguistic attributes respectively.An improved inverse weighted kernel fuzzy c-means(IWK-FCM)algorithm is proposed for solution of attribute weight vector.The possibility matrix is applied to determine the identity and category of query target.Finally,a case study composed of parameter sensitivity analysis,recognition accuracy analysis.and comparison with other methods,is taken to verify the superiority of the proposed method.展开更多
More than 87000 dams have been built in China,and about one third of them are risky projects.A number of high and ultra-high dams are being constructed in China's western region.The current dam construction practi...More than 87000 dams have been built in China,and about one third of them are risky projects.A number of high and ultra-high dams are being constructed in China's western region.The current dam construction practice tends to focus on socio-economic benefits and neglect the environment and ecology.Furthermore,periodic examinations are intended to ensure the structural safety of dams.This paper proposes a general evaluation principle for dam service.This principle stipulates that dam projects should have maximum socio-economic benefits and minimum negative effects on the environment and ecology.To satisfy the general principle of mutual harmony,socio-economic benefits,dam safety,environment,and ecology are analyzed,and the evaluation methods for dam service status are discussed.Then,a fusion algorithm of interlayer assessment is proposed on the basis of evidence theory and the fuzzy comprehensive analysis method.Finally,a comprehensive evaluation model is established.Example analysis shows that the proposed theories and methods can fulfill scientific assessment of the service status of dams.展开更多
The damage costs of climate change have the potential to cause the breakdown of governmental structures. The paper focuses on how climate change impacts the state’s fragility and how the government should intervene. ...The damage costs of climate change have the potential to cause the breakdown of governmental structures. The paper focuses on how climate change impacts the state’s fragility and how the government should intervene. The paper chooses temperature and rainfall as climate change indicators and establishes a comprehensive evaluating model. The weighting method of the model is determined by combining coefficient of variation method and improved entropy method. The model will output the objective comprehensive evaluation of state’s fragility. The state’s fragilities are quantitatively divided into three levels consisting of the fragile, the vulnerable and the stable in the model. For validation, this paper selects six representative countries and analyzes the degree and the approach of climate change’s impacts on state’s fragility. The fragile values by the model are consistent with the situation in these countries. The state’s fragilities are also predicted by back propagation (BP) neural network. This paper analyzes the impacts of human interventions on improving state’s fragility. The results indicate that the paper could provide reasonable suggestions for the government in the aspects of when and how to take what kind of interventions to improve state’s fragility.展开更多
China has developed more than 20 water pollution control plans for river basins (RBWPs) since 1996. However, the implementation has generally lagged. This paper proposes a three-step, post-evaluation methodology to ...China has developed more than 20 water pollution control plans for river basins (RBWPs) since 1996. However, the implementation has generally lagged. This paper proposes a three-step, post-evaluation methodology to analyze the implementation result of a RBWP and its influential factors. First, a multi-attribute evaluation method based on an index system is established to score the enforcement results of a RBWP. Indicators measure how well a RBWP has achieved its objectives, which include water quality compliance, pollution load control, project construction, financial inputs, and related management requirements. Second, an interpretive structural model is used to detect the significant factors that affect RBWP implementation. This model can effectively analyze the cause-effect chain and hierarchical relationship among variables. Five groups of factors were identified, namely, plan preparation, water resource endowment, policy, institution, and management. Both qualitative and quantitative methods are employed in the third step to evaluate the extent to which these factors have influenced the execution result of a RBWP, including pre-post contrast, scenario analysis, and correlation analysis. This research then post-evaluated the implementation of the Huai River Basin water pollution control plans (H-RBWPs) over a period of 10 years as a case study. Results showed that the implementation of the H-RBWPs was unsatisfactory during 2001–2005, although it improved during 2006–2010. The poor execution of these plans was partially caused by the underestimation of regional economic development in combination with ineffective industrial structure adjustment policies. Therefore, this case study demonstrates the feasibility and flexibility of the proposed post-evaluation methodology.展开更多
In this study,we used the improved extreme-difference normalization method to calculate the comprehensive evaluation values of bioenrichment and toxicity of benzophenone UV light absor-bers(BPs).Based on this paramete...In this study,we used the improved extreme-difference normalization method to calculate the comprehensive evaluation values of bioenrichment and toxicity of benzophenone UV light absor-bers(BPs).Based on this parameter,a 3D-QSAR(QSAR=quantitative structure activity relationship)pharmacophore model was constructed using Discovery Studio software and applied to the mole-cular modification of BPs.With three commonly used ingredients in sunscreen 2-hydroxy-4-methoxybenzophenone(BP-3),2,2'-dihydroxy-4,4'-dimethoxybenzophenone(BP-6)and 2,2'-dihydroxy-4-methoxybenzophenone(BP-8)as target molecules,we performed BPs substitution reaction based on the binding positions of characteristic elements of the pharmacophore model and designed BP derivatives with reduced bioenrichment and toxicity.Stability and function evaluation showed that while the stability of 6 BP derivatives was enhanced,the light absorption capacity was also significantly enhanced(from 9.16%to 43.16%).Molecular dynamics simulation results showed that the binding ability of BP-609 molecule with serum albumin was reduced by 16.37%compared with BP-6,and the binding with collagen could not occur spontaneously,which could be used as an explanation for the simultaneous reduction of its bioenrichment and toxicity.Besides,through the simulation of human metabolism,it was found that the liver metabolites of BP-609 were less toxic,which reduced the potential risk of human metabolism.It proved that the molecular modification scheme of BPs was environment-friendly.展开更多
基金Supported by Gansu Province 2023 Education Science and Technology Innovation Project(2023B-431).
文摘As a basic natural resource and strategic economic resource,the development and utilization of water resources is an important issue related to the national economy and people's livelihood.How to scientifically evaluate the water resources carrying capacity is the premise to improve the regional water resources carrying capacity and ensure the regional water security.The Gansu section of the Yellow River basin is an important water conservation and recharge area.Whether the water resources in this area can ensure the normal operation of the ecosystem and whether it can carry the sustainable development of social economy is the key to realize the high-quality development of the Yellow River basin.In this study,from the three dimensions of water consumption per capita,water consumption of 10000 yuan GDP and ecological water use rate,by constructing the evaluation index system and index grading standard of water resources carrying capacity,the fuzzy comprehensive evaluation model was used to evaluate the water resources carrying capacity of Gansu section of the Yellow River Basin,in order to provide theoretical decision-making basis for the comprehensive development,utilization and planning management of water resources in Gansu section of the Yellow River basin and even the whole basin,and help the high-quality development of the Yellow River basin.
基金U nder the auspices of the M ajor State B asic R esearch D evelopm ent Program of C hina (973 Program ) (N o.2005C B 724205)
文摘Ecological demonstration area (EDA) is an authorized nomination, which should be assessed from several aspects, including ecological, social, environmental, economic ones and so on. It is difficult to advance an exact developing level index of EDA due to its indicator system’s complexity and disequilibrium. In this paper, a framework of indicators was set to evaluate, monitor and examine the comprehensive level of ecological demonstration area (EDA). Fuzzy logic method was used to develop the fuzzy comprehensive evaluation model (FCEM), which could quantitatively reveal the developing degree of EDA. Huiji District of Zhengzhou, Henan Province, one of the 9th group of national EDAs, was taken as a study case. The framework of FCEM for the integrated system included six subsystems, which were social, economic, ecological, rural, urban and accessorial description ones. The research would be valuable in the comprehensive quantitative evaluation of EDA and would work as a guide in the construction practices of Huiji ecological demonstration area.
基金the China University of Petroleum Foundationthe Research Institute of Safety and Environment TechnologyChina National Petroleum Corporation
文摘This study aims at determining the optimal CO2 separation technology for Chinese refineries, based on current available technologies, by the method of comprehensive evaluation. Firstly, according to the characteristics of flue gas from Chinese refineries, three feasible CO2 separation technologies are selected. These are pressure swing adsorption (PSA), chemical absorption (CA), and membrane absorption (MA). Secondly, an economic assessment of these three techniques is carried out in accordance with cash flow analysis. The results show that these three techniques all have economic feasibility and the PSA technique is the best. Finally, to further optimize the three techniques, a two-level fuzzy comprehensive evaluation model is established, including economic, technological, and environmental factors. Considering all the factors, PSA is optimal for Chinese refineries, followed by CA and MA. Therefore, to reduce Chinese refineries carbon emission, it is suggested that CO2 should be captured from off-gases using PSA.
基金financially supported by the National Natural Science Fund, China (Grant Nos. 31200376, 41201586)the CAS Visiting Professor-Ship for Senior International Scientists (Grant No. 2013T2Z0011)
文摘The Hani Rice Terraces System, based on gravity-flow irrigation, is one of the Globally Important Agricultural Heritage Systems(GIAHS) pilot sites selected by FAO in 2010. The water resource plays an important role in the sustainable development of this system. The value of water conserved by the forest is influenced by natural, economic and social factors. In this paper, the water quality, per capita water resources, per capita GDP and population density are chosen as indices to construct an index system for a comprehensive evaluation of water resources value. The weights of these indices are 0.443, 0.31, 0.141 and 0.106 respectively, which are determined by the analytic hierarchy process(AHP) method. The water resources value has been assessed by the fuzzy comprehensive evaluation model. The results show that the water resources value in the Hani Rice Terraces System is 4.25 RMB/m^3. Evaluating the value of water resources in the Hani Rice Terraces System can provide a reference for ecological compensation, for raising public awareness of the importance of protecting the system, and ultimately achieving its sustainable development.
基金Supported by Foundation for Innovative Research Groups of National Natural Science Foundation of China(No.51021004)Tianjin Research Program of Application Foundation and Advanced Technology(No.12JCZDJC29200)National Key Technology R&D Program in the 12th Five-Year Plan of China(No.2011BAB10B06)
文摘A comprehensive evaluation model based on improved set pair analysis is established. Considering the complexity in decision-making process, the model combines the certainties and uncertainties in the schemes, i.e., identical degree, different degree and opposite degree. The relations among different schemes are studied, and the traditional way of solving uncertainty problem is improved. By using the gray correlation to determine the difference degree, the problem of less evaluation indexes and inapparent linear relationship is solved. The difference between the evaluation parameters is smaller in both the fuzzy comprehensive evaluation model and fuzzy matter-element method, and the dipartite degree of the evaluation result is unobvious. However, the difference between each integrated connection degree is distinct in the improved set pair analysis. Results show that the proposed method is feasible and it obtains better effects than the fuzzy comprehensive evaluation method and fuzzy matter-element method.
基金supported in part by 973 Program(2010CB328204)NSFC project(60932004)RFDP Project(20090005110013)
文摘Because of explosive growth in Internet traffic and high complexity of heterogeneous networks, improving the routing and wavelength assignment (RWA) algorithm in underlying optical networks has become very important. Where there are multiple links between different the node pairs, a traditional wavelength-assignment algorithm may be invalid for a wavelength-switched optical networks (WSON) that has directional blocking constraints. Also, impairments in network nodes and subsequent degradation of optical signals may cause modulation failure in the optical network. In this paper, we propose an RWA algorithm based on a novel evaluation model for a WSQN that has multiple constraints. The algorithm includes comprehensive evaluation model (CEM) and directional blocking constraint RWA based on CEM (DB-RWA). Diverse constraints are abstracted into various constraint conditions in order to better assign routing and wavelength. We propose using the novel CEM to optimize routing according to an assessed value of constraints on transmission performance. This eliminates the effects of physical transmission impairments in a WSON. DB-RWA based on CEM abstracts directional blocking conditions in multiple links between network nodes into directional blocking constraints. It also satisfies rigorous network specifications and provides flexibility, scalability, and first-fit rate for the backbone, especially in multiple links between WSON nodes.
基金Sponsored by Scientific and Technological Cooperation Project of Guizhou Province(LH20157758)Youth Science and Technology Talent Growth Project of Education Department of Guizhou Province(KY[2017]336)
文摘The fuzzy mathematic model was used to evaluate the water quality of six sections in the upper reaches of the Qingshui River Basin. The results showed that tiie water of grade I accounted for a high proportion, with mild pollution and strong self-deaning ability; the pollutants (f.g. ammonium nitrogen, total phosphorus and fluoride) at each section mainly came from phosphate mines and phosphorus chemical companies; and the water quaEty among different sections was in the order Chayuan, Xingren Bridge, Xiasi, Locomotive Section, Yingpan, Panghai (from superiority to inferiority). This study has important reference values fof improving the water envifonment, saf^uarding the safely of drinkiiig water supply and scientifically preventing and conttolling water pollution, in the basin.
基金supported by the Youth Foundation of the National Science Foundation of China(62001503)the Excellent Youth Scholar of the National Defense Science and Technology Foundation of China(2017-JCJQ-ZQ-003)the Special Fund for Taishan Scholar Project(ts201712072).
文摘When the attributes of unknown targets are not just numerical attributes,but hybrid attributes containing linguistic attributes,the existing recognition methods are not effective.In addition,it is more difficult to identify the unknown targets densely distributed in the feature space,especially when there is interval overlap between attribute measurements of different target classes.To address these problems,a novel method based on intuitionistic fuzzy comprehensive evaluation model(IFCEM)is proposed.For numerical attributes,targets in the database are divided into individual classes and overlapping classes,and for linguistic attributes,continuous interval-valued linguistic term set(CIVLTS)is used to describe target characteristic.A cloud modelbased method and an area-based method are proposed to obtain intuitionistic fuzzy decision information of query target on numerical attributes and linguistic attributes respectively.An improved inverse weighted kernel fuzzy c-means(IWK-FCM)algorithm is proposed for solution of attribute weight vector.The possibility matrix is applied to determine the identity and category of query target.Finally,a case study composed of parameter sensitivity analysis,recognition accuracy analysis.and comparison with other methods,is taken to verify the superiority of the proposed method.
基金supported by the National Natural Science Foundation of China (Grant Nos. 51139001,51179066,51079046,50909041)the Program for New Century Excellent Talents in University (Grant No. NCET-10-0359)+1 种基金Jiangsu Province "333 High-Level Personnel Training Project" (Grant No. 2017-B08037)the Ministry of Water Resources Public Welfare Industry Research Special Fund Project (Grant No. 201201038)
文摘More than 87000 dams have been built in China,and about one third of them are risky projects.A number of high and ultra-high dams are being constructed in China's western region.The current dam construction practice tends to focus on socio-economic benefits and neglect the environment and ecology.Furthermore,periodic examinations are intended to ensure the structural safety of dams.This paper proposes a general evaluation principle for dam service.This principle stipulates that dam projects should have maximum socio-economic benefits and minimum negative effects on the environment and ecology.To satisfy the general principle of mutual harmony,socio-economic benefits,dam safety,environment,and ecology are analyzed,and the evaluation methods for dam service status are discussed.Then,a fusion algorithm of interlayer assessment is proposed on the basis of evidence theory and the fuzzy comprehensive analysis method.Finally,a comprehensive evaluation model is established.Example analysis shows that the proposed theories and methods can fulfill scientific assessment of the service status of dams.
文摘The damage costs of climate change have the potential to cause the breakdown of governmental structures. The paper focuses on how climate change impacts the state’s fragility and how the government should intervene. The paper chooses temperature and rainfall as climate change indicators and establishes a comprehensive evaluating model. The weighting method of the model is determined by combining coefficient of variation method and improved entropy method. The model will output the objective comprehensive evaluation of state’s fragility. The state’s fragilities are quantitatively divided into three levels consisting of the fragile, the vulnerable and the stable in the model. For validation, this paper selects six representative countries and analyzes the degree and the approach of climate change’s impacts on state’s fragility. The fragile values by the model are consistent with the situation in these countries. The state’s fragilities are also predicted by back propagation (BP) neural network. This paper analyzes the impacts of human interventions on improving state’s fragility. The results indicate that the paper could provide reasonable suggestions for the government in the aspects of when and how to take what kind of interventions to improve state’s fragility.
文摘China has developed more than 20 water pollution control plans for river basins (RBWPs) since 1996. However, the implementation has generally lagged. This paper proposes a three-step, post-evaluation methodology to analyze the implementation result of a RBWP and its influential factors. First, a multi-attribute evaluation method based on an index system is established to score the enforcement results of a RBWP. Indicators measure how well a RBWP has achieved its objectives, which include water quality compliance, pollution load control, project construction, financial inputs, and related management requirements. Second, an interpretive structural model is used to detect the significant factors that affect RBWP implementation. This model can effectively analyze the cause-effect chain and hierarchical relationship among variables. Five groups of factors were identified, namely, plan preparation, water resource endowment, policy, institution, and management. Both qualitative and quantitative methods are employed in the third step to evaluate the extent to which these factors have influenced the execution result of a RBWP, including pre-post contrast, scenario analysis, and correlation analysis. This research then post-evaluated the implementation of the Huai River Basin water pollution control plans (H-RBWPs) over a period of 10 years as a case study. Results showed that the implementation of the H-RBWPs was unsatisfactory during 2001–2005, although it improved during 2006–2010. The poor execution of these plans was partially caused by the underestimation of regional economic development in combination with ineffective industrial structure adjustment policies. Therefore, this case study demonstrates the feasibility and flexibility of the proposed post-evaluation methodology.
文摘In this study,we used the improved extreme-difference normalization method to calculate the comprehensive evaluation values of bioenrichment and toxicity of benzophenone UV light absor-bers(BPs).Based on this parameter,a 3D-QSAR(QSAR=quantitative structure activity relationship)pharmacophore model was constructed using Discovery Studio software and applied to the mole-cular modification of BPs.With three commonly used ingredients in sunscreen 2-hydroxy-4-methoxybenzophenone(BP-3),2,2'-dihydroxy-4,4'-dimethoxybenzophenone(BP-6)and 2,2'-dihydroxy-4-methoxybenzophenone(BP-8)as target molecules,we performed BPs substitution reaction based on the binding positions of characteristic elements of the pharmacophore model and designed BP derivatives with reduced bioenrichment and toxicity.Stability and function evaluation showed that while the stability of 6 BP derivatives was enhanced,the light absorption capacity was also significantly enhanced(from 9.16%to 43.16%).Molecular dynamics simulation results showed that the binding ability of BP-609 molecule with serum albumin was reduced by 16.37%compared with BP-6,and the binding with collagen could not occur spontaneously,which could be used as an explanation for the simultaneous reduction of its bioenrichment and toxicity.Besides,through the simulation of human metabolism,it was found that the liver metabolites of BP-609 were less toxic,which reduced the potential risk of human metabolism.It proved that the molecular modification scheme of BPs was environment-friendly.