A Structural Modelling Study on Marine Sediments Toxicity
Quantitative structure-activity relationship models were obtained by applying the Molecular Descriptor Family approach to eight ordnance compounds with different toxicity on five marine species (arbacia punctulata, dinophilus gyrociliatus, sciaenops ocellatus, opossum shrimp, and ulva fasciata). The...
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Molecular Diversity Preservation International
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Online Access: | https://doi.org/10.3390/md6020372 |
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ftmdpi:oai:mdpi.com:/1660-3397/6/2/372/ 2023-08-20T04:09:39+02:00 A Structural Modelling Study on Marine Sediments Toxicity Lorentz Jäntschi Sorana D. Bolboacă agris 2008-06-26 application/pdf https://doi.org/10.3390/md6020372 EN eng Molecular Diversity Preservation International https://dx.doi.org/10.3390/md6020372 https://creativecommons.org/licenses/by-nc-sa/3.0/ Marine Drugs; Volume 6; Issue 2; Pages: 372-388 Toxicity Ordnance compounds Molecular Descriptors Family (MDF) Structure-Activity Relationship (SAR) Regression analysis Text 2008 ftmdpi https://doi.org/10.3390/md6020372 2023-07-31T20:21:48Z Quantitative structure-activity relationship models were obtained by applying the Molecular Descriptor Family approach to eight ordnance compounds with different toxicity on five marine species (arbacia punctulata, dinophilus gyrociliatus, sciaenops ocellatus, opossum shrimp, and ulva fasciata). The selection of the best among molecular descriptors generated and calculated from the ordnance compounds structures lead to accurate monovariate models. The resulting models obtained for six endpoints proved to be accurate in estimation (the squared correlation coefficient varied from 0.8186 to 0.9997) and prediction (the correlation coefficient obtained in leave-one-out analysis varied from 0.7263 to 0.9984). Text Sciaenops ocellatus MDPI Open Access Publishing Marine Drugs 6 2 372 388 |
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MDPI Open Access Publishing |
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ftmdpi |
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English |
topic |
Toxicity Ordnance compounds Molecular Descriptors Family (MDF) Structure-Activity Relationship (SAR) Regression analysis |
spellingShingle |
Toxicity Ordnance compounds Molecular Descriptors Family (MDF) Structure-Activity Relationship (SAR) Regression analysis Lorentz Jäntschi Sorana D. Bolboacă A Structural Modelling Study on Marine Sediments Toxicity |
topic_facet |
Toxicity Ordnance compounds Molecular Descriptors Family (MDF) Structure-Activity Relationship (SAR) Regression analysis |
description |
Quantitative structure-activity relationship models were obtained by applying the Molecular Descriptor Family approach to eight ordnance compounds with different toxicity on five marine species (arbacia punctulata, dinophilus gyrociliatus, sciaenops ocellatus, opossum shrimp, and ulva fasciata). The selection of the best among molecular descriptors generated and calculated from the ordnance compounds structures lead to accurate monovariate models. The resulting models obtained for six endpoints proved to be accurate in estimation (the squared correlation coefficient varied from 0.8186 to 0.9997) and prediction (the correlation coefficient obtained in leave-one-out analysis varied from 0.7263 to 0.9984). |
format |
Text |
author |
Lorentz Jäntschi Sorana D. Bolboacă |
author_facet |
Lorentz Jäntschi Sorana D. Bolboacă |
author_sort |
Lorentz Jäntschi |
title |
A Structural Modelling Study on Marine Sediments Toxicity |
title_short |
A Structural Modelling Study on Marine Sediments Toxicity |
title_full |
A Structural Modelling Study on Marine Sediments Toxicity |
title_fullStr |
A Structural Modelling Study on Marine Sediments Toxicity |
title_full_unstemmed |
A Structural Modelling Study on Marine Sediments Toxicity |
title_sort |
structural modelling study on marine sediments toxicity |
publisher |
Molecular Diversity Preservation International |
publishDate |
2008 |
url |
https://doi.org/10.3390/md6020372 |
op_coverage |
agris |
genre |
Sciaenops ocellatus |
genre_facet |
Sciaenops ocellatus |
op_source |
Marine Drugs; Volume 6; Issue 2; Pages: 372-388 |
op_relation |
https://dx.doi.org/10.3390/md6020372 |
op_rights |
https://creativecommons.org/licenses/by-nc-sa/3.0/ |
op_doi |
https://doi.org/10.3390/md6020372 |
container_title |
Marine Drugs |
container_volume |
6 |
container_issue |
2 |
container_start_page |
372 |
op_container_end_page |
388 |
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1774723259610169344 |