Group philicity and electrophilicity as possible descriptors for modeling ecotoxicity applied to chlorophenols.
The search for the best quantitative structure-activity relationship (QSAR) models in ecotoxicology is an ever-topical research activity. Hence, the development of new descriptors and applying them successfully in QSAR studies seems demanding in ecotoxicology. In the present work, group philicities are utilized for the first time in QSAR analysis for ecotoxicological studies on chlorophenols (CPs). It is important to point out that group philicities are capable of providing the best QSAR model for the toxicity of CPs against Daphnia magna. Furthermore, global electrophilicity and group philicities together give the best QSAR models for Brachydanio rerio and Bacillus with the maximum value of coefficient of determination and high internal predictive ability. The developed QSAR models clearly show the importance of the selected density functional reactivity indices as descriptors in ecotoxicological studies.
Chemical Laboratory, Central Leather Research Institute, Adyar, Chennai 600020, India.
J
J
Padmanabhan
R
R
Parthasarathi
V
V
Subramanian
P K
PK
Chattaraj
D000465:Algorithms; D000818:Animals; D001185:Artificial Intelligence; D001407:Bacillus / Q000187:drug effects; D055598:Chemical Phenomena; D002627:Chemistry, Physical; D002733:Chlorophenols / Q000737:chemistry* / Q000633:toxicity*; D003621:Daphnia; D003627:Data Interpretation, Statistical; D004563:Electrochemistry; D004785:Environmental Pollutants / Q000633:toxicity*; D005399:Fishes; D008958:Models, Molecular; D021281:Quantitative Structure-Activity Relationship; D012044:Regression Analysis
D002733:Chlorophenols; D004785:Environmental Pollutants