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...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
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MDPI AG
2008-06-01
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| Series: | Marine Drugs |
| Subjects: | |
| Online Access: | http://www.mdpi.com/1660-3397/6/2/372/ |
| _version_ | 1811303513286770688 |
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| author | Sorana D. Bolboacă Lorentz Jäntschi |
| author_facet | Sorana D. Bolboacă Lorentz Jäntschi |
| author_sort | Sorana D. Bolboacă |
| collection | DOAJ |
| 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). |
| first_indexed | 2024-04-13T07:49:13Z |
| format | Article |
| id | doaj.art-83da8f9d65a34700a955010e762a0f88 |
| institution | Directory Open Access Journal |
| issn | 1660-3397 |
| language | English |
| last_indexed | 2024-04-13T07:49:13Z |
| publishDate | 2008-06-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Marine Drugs |
| spelling | doaj.art-83da8f9d65a34700a955010e762a0f882022-12-22T02:55:35ZengMDPI AGMarine Drugs1660-33972008-06-0162372388A Structural Modelling Study on Marine Sediments ToxicitySorana D. BolboacăLorentz JäntschiQuantitative 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).http://www.mdpi.com/1660-3397/6/2/372/ToxicityOrdnance compoundsMolecular Descriptors Family (MDF)Structure-Activity Relationship (SAR)Regression analysis. |
| spellingShingle | Sorana D. Bolboacă Lorentz Jäntschi A Structural Modelling Study on Marine Sediments Toxicity Marine Drugs Toxicity Ordnance compounds Molecular Descriptors Family (MDF) Structure-Activity Relationship (SAR) Regression analysis. |
| title | 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_short | A Structural Modelling Study on Marine Sediments Toxicity |
| title_sort | structural modelling study on marine sediments toxicity |
| topic | Toxicity Ordnance compounds Molecular Descriptors Family (MDF) Structure-Activity Relationship (SAR) Regression analysis. |
| url | http://www.mdpi.com/1660-3397/6/2/372/ |
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