Relevant bibliographies by topics / Pollutants Structure-activity relationships

Academic literature on the topic 'Pollutants Structure-activity relationships'

Author: Grafiati
Published: 10 December 2022
Last updated: 29 January 2023

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Journal articles on the topic "Pollutants Structure-activity relationships"

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Mani, S. V., D. W. Connell, and R. D. Braddock. "Structure activity relationships for the prediction of biodegradability of environmental pollutants." Critical Reviews in Environmental Control 21, no. 3-4 (January 1991): 217–36. http://dx.doi.org/10.1080/10643389109388416.

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Gorinchoy, N. N., I. Ya Ogurtsov, A. Tihonovschi, I. Balan, I. B. Bersuker, A. Marenich, and J. Boggs. "Toxicophores and Quantitative Structure -Toxicity Relationships for Some Environmental Pollutants." Chemistry Journal of Moldova 3, no. 1 (June 2008): 94–104. http://dx.doi.org/10.19261/cjm.2008.03(1).13.

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The electron-conformational (EC) method is employed to reveal the toxicophore and to predict aquatic toxicity quantitatively using as a training set a series of 51 compounds that have aquatic toxicity to fish. By performing conformational analysis (optimization of geometries of the low-energy conformers by the PM3 method) and electronic structure calculations (by ab initio method corrected within the SM54/PM3 solvatation model), the Electron-Conformational Matrix of Congruity (ECMC) was constructed for each conformation of these compounds. The toxicophore defined as the EC sub-matrix of activity (ECSA), a sub-matrix with matrix elements common to all the active compounds under consideration within minimal tolerances, is determined by an iterative procedure of comparison of their ECMC’s, gradually minimizing the tolerances. Starting with only the four most toxic compounds, their ECSA (toxicophore) was found to consists of a 4x4 matrix (four sites with certain electronic and topologic characteristics) which was shown to be present in 17 most active compounds. A structure-toxicity correlation between three toxicophore parameters and the activities of these 17 compounds with R2=0.94 was found. It is shown that the same toxicophore with larger tolerances satisfies the compounds with les activity, thus explicitly demonstrating how the activity is controlled by the tolerances quantitatively and which atoms (sites) are most flexible in this respect. This allows for getting slightly different toxicophores for different levels of activity. For some active compounds that have no toxicophore a bimolecular mechanism of activity is suggested. Distinguished from other QSAR methods, no arbitrary descriptors and no statistics are involved in this EC structure-activity investigation.
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Urrestarazu Ramos, Eñaut, Wouter H. J. Vaes, Henk J. M. Verhaar, and Joop L. M. Hermens. "Quantitative Structure−Activity Relationships for the Aquatic Toxicity of Polar and Nonpolar Narcotic Pollutants." Journal of Chemical Information and Computer Sciences 38, no. 5 (September 1998): 845–52. http://dx.doi.org/10.1021/ci980027q.

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Öberg, Tomas. "VIRTUAL SCREENING FOR ENVIRONMENTAL POLLUTANTS: STRUCTURE–ACTIVITY RELATIONSHIPS APPLIED TO A DATABASE OF INDUSTRIAL CHEMICALS." Environmental Toxicology and Chemistry 25, no. 4 (2006): 1178. http://dx.doi.org/10.1897/05-326r.1.

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URRESTARAZU RAMOS, E., W. H. J. VAES, H. J. M. VERHAAR, and J. L. M. HERMES. "ChemInform Abstract: Quantitative Structure-Activity Relationships for the Aquatic Toxicity of Polar and Nonpolar Narcotic Pollutants." ChemInform 30, no. 3 (June 18, 2010): no. http://dx.doi.org/10.1002/chin.199903236.

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Folawewo, Abayomi D., and Muhammad D. Bala. "Nanocomposite Zinc Oxide-Based Photocatalysts: Recent Developments in Their Use for the Treatment of Dye-Polluted Wastewater." Water 14, no. 23 (November 30, 2022): 3899. http://dx.doi.org/10.3390/w14233899.

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This review highlights current developments in utilising zinc oxide (ZnO) composite materials as photocatalysts. Systematic analyses of the various synthetic methods for producing ZnO-based hetero-structured materials, the variety of methods for their characterisation, their mechanisms of action, and widespread applications for the degradation of pollutants are discussed. Structure/activity relationships and methods of improving on some of the recognised shortcomings of ZnO-based nanomaterial catalysts are also presented.
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Wols, B. A., and D. Vries. "On a QSAR approach for the prediction of priority compound degradation by water treatment processes." Water Science and Technology 66, no. 7 (October 1, 2012): 1446–53. http://dx.doi.org/10.2166/wst.2012.328.

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Emerging (chemical) substances are increasingly found in water sources and must be removed by water treatment systems. However, the treatment efficiency regarding these substances is often unknown. A promising approach is using QSARs (quantitative structure activity relationships) or QSPRs (quantitative structure property relationships) to correlate the existing knowledge of a compound's chemical structure to water treatment process properties, such as a biological activity or physico-chemical property. As UV/H2O2 treatment of water is an important barrier against priority pollutants, a QSAR model has been developed for the prediction of a typical physico-chemical property: i.e. hydroxyl radical reaction constants. Hydroxyl radicals are highly reactive and therefore largely responsible for a compound's degradation during UV/H2O2 treatment. A good correlation is found for the training data set. Chemical parameters that were related to charge on C atoms and topology of the compound were found to be important for the hydroxyl radical rate constants. So far, these results look promising, but further research is still required to increase the predictability of the model and to develop QSAR models for other physico-chemical properties.
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Ivshina, Irina, Elena Tyumina, and Elena Vikhareva. "Biodegradation of emerging pollutants: focus on pharmaceuticals." Microbiology Australia 39, no. 3 (2018): 117. http://dx.doi.org/10.1071/ma18037.

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A priority environmental problem is pollution and disturbance of natural environments by emerging pollutants ‒ substances of various origins and structures and with known and/or potential ecotoxic effects. One of the most dangerous groups of emerging pollutants is pharmaceutical substances due to their highly stable chemical structure and pronounced biological activity. They are found in soil, bottom sediments, surface, sewage, groundwater and drinking water. Uncontrolled release of pharmaceuticals in open ecosystems is potentially dangerous, entailing environmental consequences. Their negative impacts on living organisms are evident. This has driven the search for effective ways to neutralise persistent pollutants. In Russia, pharmaceutical pollution of the environment has commenced recently and is still presented as research with a local focus. In particular, the dynamics and metabolic mechanisms of pharma pollutants by Rhodococcus actinobacteria, outstanding among other microorganisms for their capacity to degrade a great diversity of degradable pollutants, are most intensively investigated. These studies are implemented at the junction of organic chemistry, molecular biology, biotechnology, and pharmacology. They include a set of interrelated fundamental tasks, such as developing drug detection methods in the cultivation media of microorganisms, elucidating the relationships between the systematic affiliation of microorganisms and their ability to degrade chemically different drug substances, as well as studying the degree of biodegradability and toxic effects of new compounds on the degrading microorganisms, and also the features of their decomposition and co-metabolism. Solving these tasks is important to enable understanding of the environmental fate of pharmaceuticals and to create prerequisites for innovative technical solutions in the advanced treatment of pharmaceutical wastewater. It is also essential for the development of environmentally safe approaches to hazardous pharmaceutical waste management.
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Mydy, Lisa S., Zahra Mashhadi, T. William Knight, Tyler Fenske, Trevor Hagemann, Robert W. Hoppe, Lanlan Han, Todd R. Miller, Alan W. Schwabacher, and Nicholas R. Silvaggi. "Swit_4259, an acetoacetate decarboxylase-like enzyme from Sphingomonas wittichii RW1." Acta Crystallographica Section F Structural Biology Communications 73, no. 12 (November 14, 2017): 672–81. http://dx.doi.org/10.1107/s2053230x17015862.

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The Gram-negative bacterium Sphingomonas wittichii RW1 is notable for its ability to metabolize a variety of aromatic hydrocarbons. Not surprisingly, the S. wittichii genome contains a number of putative aromatic hydrocarbon-degrading gene clusters. One of these includes an enzyme of unknown function, Swit_4259, which belongs to the acetoacetate decarboxylase-like superfamily (ADCSF). Here, it is reported that Swit_4259 is a small (28.8 kDa) tetrameric ADCSF enzyme that, unlike the prototypical members of the superfamily, does not have acetoacetate decarboxylase activity. Structural characterization shows that the tertiary structure of Swit_4259 is nearly identical to that of the true decarboxylases, but there are important differences in the fine structure of the Swit_4259 active site that lead to a divergence in function. In addition, it is shown that while it is a poor substrate, Swit_4259 can catalyze the hydration of 2-oxo-hex-3-enedioate to yield 2-oxo-4-hydroxyhexanedioate. It is also demonstrated that Swit_4259 has pyruvate aldolase-dehydratase activity, a feature that is common to all of the family V ADCSF enzymes studied to date. The enzymatic activity, together with the genomic context, suggests that Swit_4259 may be a hydratase with a role in the metabolism of an as-yet-unknown hydrocarbon. These data have implications for engineering bioremediation pathways to degrade specific pollutants, as well as structure–function relationships within the ADCSF in general.
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Abe, T., H. Saito, Y. Niikura, T. Shigeoka, and Y. Nakano. "Embryonic development assay with Daphnia magna: application to toxicity of chlorophenols." Water Science and Technology 42, no. 7-8 (October 1, 2000): 297–304. http://dx.doi.org/10.2166/wst.2000.0582.

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Cladoceran embryos, derived from Daphnia magna, were used for the developmental toxicity assay system of chlorophenols (CPs) and the quantitative structure-activity relationships (QSAR) studies. As the toxicity end point, the median effective concentration (EC50s) to reduce hatchability was estimated. The EC50s for embryo hatchabilities were found to be significantly correlated to acute immobilization toxicity (24-h EC50s) with juveniles, and the embryo assay appeared to be more sensitive to CPs with higher water solubility than the juveniles assay. The EC50s for embryos were correlated with six physicochemical parameters, and the Pow (n-octanol/water partition coefficient) gave a good correlation in simple linear regression analysis, as is frequently stated in toxicity studies with aquatic organisms. These results suggest that in vitro hatchability assay using D. magna embryos are useful for ecotoxicity screening of aquatic pollutants.
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Dissertations / Theses on the topic "Pollutants Structure-activity relationships"

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Gbeddy, Gustav Kudjoe Seyram. "Transformation and degradation of organic pollutants on urban road surfaces." Thesis, Queensland University of Technology, 2020. https://eprints.qut.edu.au/203905/15/9514791_gustav_gbeddy_thesis.pdf.

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This thesis is an important milestone in understanding the transformation and degradation processes of polycyclic aromatic hydrocarbons (PAHs). PAHs are indicator organic pollutants in urban road dust and some of their transformed products are extremely hazardous. Analytical methods were developed and optimized to comprehensively measure PAHs and their transformed products. The optimized method and relevant statistical techniques were used to assess the ultraviolet photon driven processes of the pollutants. A novel risk assessment approach was developed to evaluate the carcinogenic health risk posed by the pollutants. The new knowledge gained is vital in addressing the challenges posed by these pollutants.
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Chang, Chiung-Wen, and 張瓊文. "DFT-based Quantitative Structure-Activity Relationships for Predicting Mixture Toxicity of Organic Pollutants." Thesis, 2009. http://ndltd.ncl.edu.tw/handle/67143286880275813739.

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碩士
國立中興大學
土壤環境科學系所
97
The environment is often exposed to chemical mixtures from multiple sources. The toxicity of various chemical mixtures is higher than single chemicals. However, the vast majority of toxicity studies deal with single chemicals, and therefore the prediction of mixture toxicity becomes a necessary and vital issue. In recent years, the development of quantum mechanical theory was combined with the progress of computational technology, which means quantitative calculation can be conducted from the atomic or molecular structure of a substance with little or even without empirical results. Besides, the parameter calculated was directly connected to organic activity, toxicity, chemical reaction, to construct the projection patterns, among which the QSAR is generally used to project mixture toxicity now. In this study, the objective is the binary mixtures toxicity of 12 benzene and its derivatives in the environment and 9 organophosphorus pesticides used with high frequency domestically, from which the DFT of quantum mechanical theory developed in recent years is used as a basis to build up the QSAR of toxicity prediction. The differences between Semi-empirical (AM1) and DFT (B3LYP) are discussed as well, and the prediction pattern will further be applied to each field to access mixtures and reach the goal of fast prediction. The results suggest that the results of prediction pattern are similar from either B3LYP or AM1 that are used to calculate benzene and its derivatives and mixtures. When using one parameter to predict toxicity, total surface area (TSA), apolar surface area (APSA), electron affinity (EA), and chemical potential (μ) are major factors. As multi-parameters are concerned, the increase of reaction energy (ΔEAB) and global soft (S) are required as parameters. Thus, AM1 has priority for choices in the future due to its fast calculation. When constructing prediction patterns of toxicity, surface area is an important parameter no matter benzene and its derivatives or organophosphorus pesticides are concerned with single parameter. And surface area could be influenced by chemical polarity depending on different subjects of prediction. Moreover, groups of fat and fragrance are factors to influence toxicity as well, so the number of ring and atom are used as parameters while the variety of toxic substances are complicated. When predicting mixture toxicity with multi-parameters, TSA, Etot, η, S, and μ are necessary parameters. And avoid aromatic compounds induce difference, so use sum of ring (R) and sum of atoms (NO, NN, NS, NP, NCl). Besides, ΔEAB is an important parameter in mixture.
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Quigley, Marcus M. "A predictive model for environmental fate and transport of the toxicity of leachates from highway construction and repair materials." Thesis, 1998. http://hdl.handle.net/1957/33618.

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Recent concern over the potential environmental impact of highway construction and repair materials on surface and ground waters has lead to extensive laboratory screening and subsequent testing of a set of new materials and waste amended mixes. As part of Phase II of a three-phase project for the National Cooperative Highway Research Program, a fate and transport model for the assessment of this impact has been written. The model predicts concentrations and loads of contaminants as well as toxicities for the leachates in both surface and subsurface environments. The model addresses four specific "reference environments": an impermeable highway surface, a permeable highway surface, a vertical piling, and a filled borehole. Six materials are examined in detail: crumb rubber asphalt concrete. SEMASS asphalt concrete, foundry sand asphalt concrete, ammonical copper zinc arsenate treated wood, and methyl methacrylate deck sealer. A statistical approach to relating toxicity to the concentration of a chemical "surrogate" forms the basis for prediction of toxicity in the leachates. All fate and transport prediction methods are based on physical and mathematical descriptions of the near-highway environment. Surface runoff is calculated using kinematic wave theory coupled with leaching, photolysis and volatilization, flow through pavement cracks is based on continuity, and subsurface transport is based on a plug flow model with linear or Freundlich sorption and biodegradation. Explicit finite difference numerical methods are used for both surface leaching and subsurface transport. A search engine is provided for examination of all laboratory results.
Graduation date: 1999
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Books on the topic "Pollutants Structure-activity relationships"

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International Workshop on QSAR in Environmental Toxicology (3rd 1988 Knoxville, Tenn.). QSAR 88: Proceedings of the third International Workshop on Quantitative Structure-Activity Relationships in Environmental Toxicology : May 22-26, 1988, Knoxville, Tennessee. Oak Ridge, Tenn: USDOE office of Scientific and Technical Information, 1988.

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Förstner, Ulrich. Contaminated sediments: Lectures on environmental aspects of particle-associated chemicals in aquatic systems. Berlin: Springer-Verlag, 1989.

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1931-, Karcher W., and Devillers J. 1956-, eds. Practical applications of quantitative structure-activity relationships (QSAR) in environmental chemistry and toxicology. Dordrecht: Kluwer Academic Publishers, 1990.

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M, Hermens Joop L., and Opperhuizen Antoon, eds. QSAR in environmental toxicology--IV: Proceedings of the Fourth International Workshop, Veldhoven, The Netherlands, 16-20 September 1990. Amsterdam: Elsevier, 1991.

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European, Symposium on Quantitative Structure-Activity Relationships (6th 1986 Portoroz Slovenia). QSAR in drug design and toxicology: Proceedings of the Sixth European Symposium on Quantitative St[r]ucture-Activity Relationships, Portorož - Portorose (Yugoslavia), 22-26 September 1986. Amsterdam: Elsevier, 1987.

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M, Dansette Patrick, and International Symposium on Biological Reactive Intermediates (6th : 2000 : Université René Descartes), eds. Biological reactive intermediates VI: Chemical and biological mechanisms in susceptibility to and prevention of environmental diseases. New York: Kluwer Academic/Plenum Publishers, 2001.

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International Workshop on QSAR in Environmental Toxicology (2nd 1986 McMaster University). QSAR in environmental toxicology--II: Proceedings of the 2nd International Workshop on QSAR in Environmental Toxicology, held at McMaster University, Hamilton, Ontario, Canada, June 9-13, 1986. Dordrecht: D. Reidel, 1987.

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Sulfur analogues of polycyclic aromatic hydrocarbons (thiaarenes). Cambridge: Cambridge University Press, 1990.

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Jürgen, Jacob. Sulfur analogues of polycyclic aromatic hydrocarbons (thiaarenes): Environmental occurrence, chemical and biological properties. Cambridge [England]: Cambridge University Press, 1990.

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Quantitative Structure-activity Relationships in Drug Design and Toxicology (Pharmacochemistry library). Elsevier, 1987.

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Book chapters on the topic "Pollutants Structure-activity relationships"

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Hermens, Joop L. M. "Quantitative Structure-Activity Relationships of Environmental Pollutants." In The Handbook of Environmental Chemistry, 111–62. Berlin, Heidelberg: Springer Berlin Heidelberg, 1989. http://dx.doi.org/10.1007/978-3-540-46161-6_3.

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Jagiello, Karolina, and Tomasz Puzyn. "Computational Techniques Application in Environmental Exposure Assessment." In Quantitative Structure-Activity Relationships in Drug Design, Predictive Toxicology, and Risk Assessment, 471–505. IGI Global, 2015. http://dx.doi.org/10.4018/978-1-4666-8136-1.ch012.

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In this chapter, the application of computational techniques in environmental exposure assessment was described. The most important groups of these techniques are Multimedia Mass-balance (MM) modelling and Quantitative Structure-Activity/Structure-Property Relationships (QSAR/QSPR) modelling. Multimedia Mass-balance models have been widely utilized for studying Long-Range Transport Potential (LRTP) and overall persistence (POV) of Persistent Organic Pollutants (POPs), regulated by many national and international acts, including the Stockholm Convention on POPs. Recently, a novel modelling methodology that links QSPR and MM has been implemented. According to this approach, the physical/chemical properties required as the input variables for multimedia modelling can be calculated directly from appropriate QSPR models. QSPR models must be previously developed based on the relationships between the chemical structure and the modelled properties (QSPR).
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Satpathy, Raghunath. "Computational Tools and Techniques to Predict Aquatic Toxicity of Some Halogenated Pollutants." In Advances in Environmental Engineering and Green Technologies, 318–37. IGI Global, 2019. http://dx.doi.org/10.4018/978-1-5225-6111-8.ch018.

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Halogenated organic compounds are usually xenobiotic in nature and used as ingredients for the synthesis of pesticides, solvents, surfactants, and plastics. However, their introduction to the aquatic ecosystems resulted in ecological danger due to their toxic effects. The usual method of toxicity assessment is by performing the experimental approach by considering some model organism. In this aspect the computational techniques such as QSAR (quantitative structure activity relationship) is considered an effective method. By computing several molecular features and the experimental activity, the toxic effect of a compound can be correlated. This chapter describes the aquatic toxicity of the compounds. The information about different computational resources (databases, tools, and modeling tools) have been given. Also, the application of QSAR to predict aquatic toxicity of different halogenated compounds available in the literature has been reviewed.
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