Comparative study of four QSAR models of aromatic compounds to aquatic organisms.
Quantitative structure-activity relationships (QSARs) were developed for 43 aromatic compounds toxicity to Photobacterium phosphoreum and Daphnia magna based on four methods: octanol/water partition coefficient, linear solvation energy relationship, molecular connectivity index and group contribution. Through the evaluation of four QSAR methods, LSER was proved to be the best. And it applied to the widest range of chemicals with the greatest accuracy.
Yu
Rui-lian
RL
College of Materials Science and Engineering, Huaqiao University, Quanzhou 362011, China.
Hu
Gong-ren
GR
Zhao
Yuan-hui
YH
D000814:Aniline Compounds / Q000737:chemistry / Q000633:toxicity; D000818:Animals; D002722:Chlorobenzenes / Q000737:chemistry / Q000633:toxicity; D003621:Daphnia / Q000187:drug effects*; D006841:Hydrocarbons, Aromatic / Q000737:chemistry* / Q000633:toxicity*; D010636:Phenols / Q000737:chemistry / Q000633:toxicity; D010776:Photobacterium / Q000187:drug effects*; D021281:Quantitative Structure-Activity Relationship; D014050:Toluene / Q000031:analogs & derivatives / Q000378:metabolism / Q000633:toxicity
D000814:Aniline Compounds; D002722:Chlorobenzenes; D006841:Hydrocarbons, Aromatic; D010636:Phenols; D014050:Toluene; C023650:aniline