A Structural Modelling Study on Marine Sediments Toxicity

Marine Drugs

Lorentz Jäntschi¹ 

[1] ¹Technical University of Cluj-Napoca, 103-105 Muncii Bvd, 400641 Cluj-Napoca, Romania ²Iuliu Hatieganu University of Medicine and Pharmacy Cluj-Napoca, Department of Medical Informatics and Biostatistics, 6 Louis Pasteur, 400349 Cluj-Napoca, Romania

关键词: Toxicity;    Ordnance compounds;    Molecular Descriptors Family (MDF);    Structure-Activity Relationship (SAR);    Regression analysis.;   

DOI  :  10.3390/md6020372

来源: mdpi

【 摘 要 】

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).

【 授权许可】

CC BY   
This is an open access article distributed under the Creative Commons Attribution License (CC BY) which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.