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483748 
Journal Article 
A structural modelling study on marine sediments toxicity 
Jantschi, L; Bolboaca, SD 
2008 
1 
Marine Drugs
ISSN: 1660-3397
EISSN: 16603397 
MDPI 
BASEL 
6 
2 
372-388 
English 
18728732 
WOS:000257202100014 
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). 
toxicity; ordnance compounds; Molecular Descriptors Family (MDF); structure-activity relationship (SAR); regression analysis; information; removal 
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