A Structural Modelling Study on Marine Sediments Toxicity

• Main Authors: Sorana D. Bolboacă, Lorentz Jäntschi
• Format: Article in Journal/Newspaper
• Language: English
• Published: MDPI AG 2008
• Subjects: Toxicity; Ordnance compounds; Molecular Descriptors Family (MDF); Structure-Activity Relationship (SAR); Regression analysis; Biology (General); QH301-705.5; Sciaenops ocellatus
• Online Access: https://doaj.org/article/83da8f9d65a34700a955010e762a0f88

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).