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: | , |
---|---|
Format: | Article in Journal/Newspaper |
Language: | English |
Published: |
MDPI AG
2008
|
Subjects: | |
Online Access: | https://doaj.org/article/83da8f9d65a34700a955010e762a0f88 |
id |
ftdoajarticles:oai:doaj.org/article:83da8f9d65a34700a955010e762a0f88 |
---|---|
record_format |
openpolar |
spelling |
ftdoajarticles:oai:doaj.org/article:83da8f9d65a34700a955010e762a0f88 2023-05-15T18:15:24+02:00 A Structural Modelling Study on Marine Sediments Toxicity Sorana D. Bolboacă Lorentz Jäntschi 2008-06-01T00:00:00Z https://doaj.org/article/83da8f9d65a34700a955010e762a0f88 EN eng MDPI AG http://www.mdpi.com/1660-3397/6/2/372/ https://doaj.org/toc/1660-3397 1660-3397 https://doaj.org/article/83da8f9d65a34700a955010e762a0f88 Marine Drugs, Vol 6, Iss 2, Pp 372-388 (2008) Toxicity Ordnance compounds Molecular Descriptors Family (MDF) Structure-Activity Relationship (SAR) Regression analysis Biology (General) QH301-705.5 article 2008 ftdoajarticles 2022-12-30T22:34:39Z 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). Article in Journal/Newspaper Sciaenops ocellatus Directory of Open Access Journals: DOAJ Articles |
institution |
Open Polar |
collection |
Directory of Open Access Journals: DOAJ Articles |
op_collection_id |
ftdoajarticles |
language |
English |
topic |
Toxicity Ordnance compounds Molecular Descriptors Family (MDF) Structure-Activity Relationship (SAR) Regression analysis Biology (General) QH301-705.5 |
spellingShingle |
Toxicity Ordnance compounds Molecular Descriptors Family (MDF) Structure-Activity Relationship (SAR) Regression analysis Biology (General) QH301-705.5 Sorana D. Bolboacă Lorentz Jäntschi A Structural Modelling Study on Marine Sediments Toxicity |
topic_facet |
Toxicity Ordnance compounds Molecular Descriptors Family (MDF) Structure-Activity Relationship (SAR) Regression analysis Biology (General) QH301-705.5 |
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 |
Article in Journal/Newspaper |
author |
Sorana D. Bolboacă Lorentz Jäntschi |
author_facet |
Sorana D. Bolboacă Lorentz Jäntschi |
author_sort |
Sorana D. Bolboacă |
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 |
MDPI AG |
publishDate |
2008 |
url |
https://doaj.org/article/83da8f9d65a34700a955010e762a0f88 |
genre |
Sciaenops ocellatus |
genre_facet |
Sciaenops ocellatus |
op_source |
Marine Drugs, Vol 6, Iss 2, Pp 372-388 (2008) |
op_relation |
http://www.mdpi.com/1660-3397/6/2/372/ https://doaj.org/toc/1660-3397 1660-3397 https://doaj.org/article/83da8f9d65a34700a955010e762a0f88 |
_version_ |
1766188498420760576 |