Quantitative Structure-Activity Relationships of Aquatic Narcosis: A Review

E-ISSN： 1875-6697|14|1|7-28

ISSN： 1573-4099

Source： Current Computer - Aided Drug Design, Vol.14, Iss.1, 2018-03, pp. : 7-28

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Abstract

Background: Prior estimation of toxicity of each and every, existing and yet to be synthesizedchemicals is a must to elude their adverse effect on the environment. Experimental determinationof such parameters is time consuming, cost effective and above all, it demands the sacrifice of manyvertebrates. At this end, the REACH regulations advocate for the use of non-testing predictive methodssuch as read-across, weight-of-evidence and QSAR (quantitative structure–activity relationship) techniques.Among these methods, QSAR is found to be the best as it is based on molecular structure only.The descriptors used in deriving the model in QSAR vary according to the nature of the narcotics aswell as the species used for. The success of a model in predicting the toxicity of a narcotic purely dependson the type of descriptors selected that explains the structural features closely related to theproperty under study. In this review, we have focused on the different types of descriptors and QSARmodels used to explain the narcosis phenomenon.lt;/Pgt