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a structural modelling study on marine sediments toxicity结构造型研究海洋沉积物毒性
Mar. Drugs 2008, 6, 372-388; DOI: 10.3390/m
OPEN ACCESS
Marine Drugs
ISSN 1660-3397
/marinedrugs
Article
A Structural Modelling Study on Marine Sediments Toxicity
Lorentz Jäntschi 1 and Sorana D. Bolboacă1,2,*
1 Technical University of Cluj-Napoca, 103-105 Muncii Bvd, 400641 Cluj-Napoca, Romania
E-mail: lori@
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; Tel.: +4-0264-431697; Fax: +4-0264-593847;
E-mail: sbolboaca@umfcluj.ro.
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,
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