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Mar. Drugs 2008, 6(2), 372-388; doi:10.3390/md6020372
Article

A Structural Modelling Study on Marine Sediments Toxicity

1
 and
1,2,*
Received: 22 March 2008 / Revised: 15 May 2008 / Accepted: 13 June 2008 / Published: 26 June 2008
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Abstract

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).
Keywords: Toxicity; Ordnance compounds; Molecular Descriptors Family (MDF); Structure-Activity Relationship (SAR); Regression analysis. Toxicity; Ordnance compounds; Molecular Descriptors Family (MDF); Structure-Activity Relationship (SAR); Regression analysis.
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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Jäntschi, L.; Bolboacă, S.D. A Structural Modelling Study on Marine Sediments Toxicity. Mar. Drugs 2008, 6, 372-388.

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