Development of a biodegradation model for the prediction of metabolites in soil
The awareness of air, soil and water pollution has driven the search for better methods for the assessment of the environmental fate of industrial chemicals. This paper is focused on the simulation of formation and transformation of metabolites in soil. The key challenges in the development of a sim...
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| Veröffentlicht in: | The Science of the total environment 2010-08, Vol.408 (18), p.3811-3816 |
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| container_title | The Science of the total environment |
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| creator | Dimitrov, S. Nedelcheva, D. Dimitrova, N. Mekenyan, O. |
| description | The awareness of air, soil and water pollution has driven the search for better methods for the assessment of the environmental fate of industrial chemicals. This paper is focused on the simulation of formation and transformation of metabolites in soil. The key challenges in the development of a simulator for predicting metabolic fate of chemicals in soil are the complexity of the soil compartment and incompleteness of metabolic information. Based on the collected data for metabolic fate of 183 chemicals a set of soil specific transformations were defined and used to develop a simulator for metabolism in soil. The analysis of outliers showed that the low predictability for some chemicals is due to: 1) incomplete documented metabolic pathways with missing intermediates and/or 2) reactions of condensation that are not simulated in the current version of the model. Hence, further improvement of the model requires expanding the metabolism database and further refinement of the logic of metabolic transformations used in the simulator. |
| doi_str_mv | 10.1016/j.scitotenv.2010.02.008 |
| format | Article |
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This paper is focused on the simulation of formation and transformation of metabolites in soil. The key challenges in the development of a simulator for predicting metabolic fate of chemicals in soil are the complexity of the soil compartment and incompleteness of metabolic information. Based on the collected data for metabolic fate of 183 chemicals a set of soil specific transformations were defined and used to develop a simulator for metabolism in soil. The analysis of outliers showed that the low predictability for some chemicals is due to: 1) incomplete documented metabolic pathways with missing intermediates and/or 2) reactions of condensation that are not simulated in the current version of the model. 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All rights reserved.</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c459t-8c9db7b7f94e902100e49974ebc345e4bbc2fc42c7cb08e1503f28e66fde8bee3</citedby><cites>FETCH-LOGICAL-c459t-8c9db7b7f94e902100e49974ebc345e4bbc2fc42c7cb08e1503f28e66fde8bee3</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktohtml>$$Uhttps://www.sciencedirect.com/science/article/pii/S0048969710001191$$EHTML$$P50$$Gelsevier$$H</linktohtml><link.rule.ids>314,776,780,3537,27901,27902,65306</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/20199798$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Dimitrov, S.</creatorcontrib><creatorcontrib>Nedelcheva, D.</creatorcontrib><creatorcontrib>Dimitrova, N.</creatorcontrib><creatorcontrib>Mekenyan, O.</creatorcontrib><title>Development of a biodegradation model for the prediction of metabolites in soil</title><title>The Science of the total environment</title><addtitle>Sci Total Environ</addtitle><description>The awareness of air, soil and water pollution has driven the search for better methods for the assessment of the environmental fate of industrial chemicals. This paper is focused on the simulation of formation and transformation of metabolites in soil. The key challenges in the development of a simulator for predicting metabolic fate of chemicals in soil are the complexity of the soil compartment and incompleteness of metabolic information. Based on the collected data for metabolic fate of 183 chemicals a set of soil specific transformations were defined and used to develop a simulator for metabolism in soil. The analysis of outliers showed that the low predictability for some chemicals is due to: 1) incomplete documented metabolic pathways with missing intermediates and/or 2) reactions of condensation that are not simulated in the current version of the model. 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| identifier | ISSN: 0048-9697 |
| ispartof | The Science of the total environment, 2010-08, Vol.408 (18), p.3811-3816 |
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| language | eng |
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| source | MEDLINE; Elsevier ScienceDirect Journals |
| subjects | Biodegradation in soil Biodegradation, Environmental Compartments Computer simulation Environmental Monitoring - methods Environmental Pollution - statistics & numerical data Forecasting Mathematical models Metabolism Metabolites Models, Chemical QSAR Simulation Soil (material) Soil Microbiology Soil Pollutants - chemistry Soil Pollutants - metabolism Transformations |
| title | Development of a biodegradation model for the prediction of metabolites in soil |
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