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...
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| Veröffentlicht in: | Chemical research in toxicology 2006-03, Vol.19 (3), p.356-364 |
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| creator | Padmanabhan, J Parthasarathi, R Subramanian, V Chattaraj, P. K |
| description | 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. |
| doi_str_mv | 10.1021/tx050322m |
| format | Article |
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K</creatorcontrib><title>Group Philicity and Electrophilicity as Possible Descriptors for Modeling Ecotoxicity Applied to Chlorophenols</title><title>Chemical research in toxicology</title><addtitle>Chem. Res. Toxicol</addtitle><description>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.</description><subject>Algorithms</subject><subject>Animals</subject><subject>Artificial Intelligence</subject><subject>Bacillus</subject><subject>Bacillus - drug effects</subject><subject>Brachydanio</subject><subject>Chemical Phenomena</subject><subject>Chemistry, Physical</subject><subject>Chlorophenols - chemistry</subject><subject>Chlorophenols - toxicity</subject><subject>Danio rerio</subject><subject>Daphnia</subject><subject>Daphnia magna</subject><subject>Data Interpretation, Statistical</subject><subject>Electrochemistry</subject><subject>Environmental Pollutants - toxicity</subject><subject>Fishes</subject><subject>Models, Molecular</subject><subject>Quantitative Structure-Activity Relationship</subject><subject>Regression Analysis</subject><issn>0893-228X</issn><issn>1520-5010</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2006</creationdate><recordtype>article</recordtype><sourceid>EIF</sourceid><recordid>eNptkE1v1DAQhi0EotstB_5A5UuRegj4I4njY7UsBVHUFZSWm-U449atNw62I23_Pamyai8crJE8z7yjeRB6T8lHShj9lHekIpyx7Su0oBUjRUUoeY0WpJG8YKz5c4AOU7onhE64eIsOaF2VpeRygfrzGMYBb-6cd8blR6z7Dq89mBzD8PKZ8Cak5FoP-DMkE92QQ0zYhoh_hA6862_x2oQcdvPA2TB4Bx3OAa_ufHjKgj74dITeWO0TvNvXJfr9ZX21-lpcXJ5_W51dFJo3LBeU2dYSYZsGqOTUcllSDqA7kMLKhlvZtrLu6lIY0fJGmqqUhtS1tqJjgrZ8iT7MuUMMf0dIWW1dMuC97iGMSVHZMF5Pb4lOZ9DE6cAIVg3RbXV8VJSoJ7nqWe7EHu9Dx3YL3Qu5tzkBxQy4lGH33NfxQdWCi0pdbX6pzffymt-URP2c-JOZ1yap-zDGfnLyn8X_AHN4kgE</recordid><startdate>20060301</startdate><enddate>20060301</enddate><creator>Padmanabhan, J</creator><creator>Parthasarathi, R</creator><creator>Subramanian, V</creator><creator>Chattaraj, P. 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| subjects | Algorithms Animals Artificial Intelligence Bacillus Bacillus - drug effects Brachydanio Chemical Phenomena Chemistry, Physical Chlorophenols - chemistry Chlorophenols - toxicity Danio rerio Daphnia Daphnia magna Data Interpretation, Statistical Electrochemistry Environmental Pollutants - toxicity Fishes Models, Molecular Quantitative Structure-Activity Relationship Regression Analysis |
| title | Group Philicity and Electrophilicity as Possible Descriptors for Modeling Ecotoxicity Applied to Chlorophenols |
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