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A Structural Modelling Study on Marine Sediments Toxicity

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CONTRIBUTORS:
  Author Lorentz JANTSCHI (Technical University of Cluj-Napoca)
  Author Sorana D. BOLBOACA (Iuliu Hatieganu University of Medicine and Pharmacy Cluj-Napoca)
JOURNAL:
  Marine Drugs, 6(2), 372 - 388.
YEAR: 2008
PUB TYPE: Journal Article
SUBJECT(S): chemistry - biochemistry; chemistry - computational; chemistry - organic; mathematics - modeling; mathematics - statistics
DISCIPLINE: Ecology
HTTP: http://lori.academicdirect.org/works/?f=185
LANGUAGE: English
PUB ID: 103-444-370 (Last edited on 2011/01/20 01:46:23 US/Mountain)
SPONSOR(S):
 
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).
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