Group philicity and electrophilicity as possible descriptors for modeling ecotoxicity applied to chlorophenols

Padmanabhan, J. ; Parthasarathi, R. ; Subramanian, V. ; Chattaraj, P. K. (2006) Group philicity and electrophilicity as possible descriptors for modeling ecotoxicity applied to chlorophenols Chemical Research in Toxicology, 19 (3). pp. 356-364. ISSN 0893-228X

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Official URL: http://pubs.acs.org/doi/abs/10.1021/tx050322m

Related URL: http://dx.doi.org/10.1021/tx050322m

Abstract

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.

Item Type:Article
Source:Copyright of this article belongs to American Chemical Society.
ID Code:6241
Deposited On:20 Oct 2010 11:26
Last Modified:11 May 2012 11:33

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