A structural modelling study on marine sediments toxicity.
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).
Jäntschi
Lorentz
L
Technical University of Cluj-Napoca, 103-105 Muncii Bvd, 400641 Cluj-Napoca, Romania. lori@academicdirect.org
Bolboaca
Sorana D
SD
D000814:Aniline Compounds / Q000737:chemistry / Q000633:toxicity; D004136:Dinitrobenzenes / Q000737:chemistry / Q000633:toxicity; D019015:Geologic Sediments / Q000737:chemistry*; D008387:Marine Toxins / Q000737:chemistry* / Q000633:toxicity; D008958:Models, Molecular; D009578:Nitrobenzenes / Q000737:chemistry / Q000633:toxicity; D010851:Picrates / Q000737:chemistry / Q000633:toxicity; D021281:Quantitative Structure-Activity Relationship; D018675:Toxicity Tests; D014227:Triazines / Q000737:chemistry / Q000633:toxicity; D014301:Trinitrobenzenes / Q000737:chemistry / Q000633:toxicity; D014303:Trinitrotoluene / Q000737:chemistry / Q000633:toxicity
D000814:Aniline Compounds; D004136:Dinitrobenzenes; D008387:Marine Toxins; D009578:Nitrobenzenes; D010851:Picrates; D014227:Triazines; D014301:Trinitrobenzenes; D014303:Trinitrotoluene; C029222:sym-trinitrobenzene; C016403:2,4-dinitrotoluene; C005858:picric acid; C017906:3-dinitrobenzene; C023514:2,6-dinitrotoluene; C015384:nitramine; C009160:cyclonite