• Abstract
• Full-Text PDF [257 KB]
• Full-Text XML
• Article Versions Notes

• Article Statistics
• PubMed/Medline
• Google Scholar
• Order Reprints

• Cite this article
• Export to BibTeX
• Export to EndNote

• [+] on DOAJ
• Jäntschi, L
• Bolboacă, SD.
• [+] on Google Scholar
• Jäntschi, L
• Bolboacă, SD.
• [+] on PubMed
• Jäntschi, L
• Bolboacă, SD.

•  CiteULike
•  Facebook
•  Mendeley
•  Twitter

This article is

• freely available
• re-usable

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

Article

A Structural Modelling Study on Marine Sediments Toxicity

Lorentz Jäntschi ¹  and Sorana D. Bolboacă ^1,2,*

¹ Technical University of Cluj-Napoca, 103-105 Muncii Bvd, 400641 Cluj-Napoca, Romania ² 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

Download PDF Full-Text [257 KB, uploaded 16 September 2008 11:01 CEST]

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.

Article Statistics

Cite This Article