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A Structural Modelling Study on Marine Sediments Toxicity
Technical University of Cluj-Napoca, 103-105 Muncii Bvd, 400641 Cluj-Napoca, Romania
Iuliu Hatieganu University of Medicine and Pharmacy Cluj-Napoca, Department of Medical Informatics and Biostatistics, 6 Louis Pasteur, 400349 Cluj-Napoca, Romania
* Author to whom correspondence should be addressed.
Received: 22 March 2008; in revised form: 15 May 2008 / Accepted: 13 June 2008 / Published: 26 June 2008
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.
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MDPI and ACS Style
Jäntschi, L.; Bolboacă, S.D. A Structural Modelling Study on Marine Sediments Toxicity. Mar. Drugs 2008, 6, 372-388.
Jäntschi L, Bolboacă SD. A Structural Modelling Study on Marine Sediments Toxicity. Marine Drugs. 2008; 6(2):372-388.
Jäntschi, Lorentz; Bolboacă, Sorana D. 2008. "A Structural Modelling Study on Marine Sediments Toxicity." Mar. Drugs 6, no. 2: 372-388.