Synthèse
Volume 20, Numéro 2, Pages 51-58
2014-10-31
Inhibition Of Tetrahymena Pyriformis Growth By Aliphatic Alcohols And Amines: A Qsar Study
Authors : Ziani Nadia . Amirat Khadidja . Messadi Djelloul .
Abstract
A Quantitative Structure- Activity Relationship (QSAR) study was undertaken to evaluate the relative toxicity of a mixed series of 21 (linear and branched-chain) alcohols and 9 normal aliphatic amines in term of the 50% inhibitory growth concentration (IGC50) of Tetrahymena pyriformis. The applied simple linear regression approach is based on theoretical 3D (geometrical ) molecular descriptors from DRAGON package, and some calculated logP descriptors. The robustness and the predictive performance of the models were verified using both internal (cross-validation by LOO and LMO; bootstrap) and external statistical validations. ClogP turned out to be the best descriptor to model the considered endpoint. It may be interchanged with geometrical descriptor ADDD without relevant variations in the statistical parameters.
Keywords
Alcohols and Amines –Aquatic toxicity – QSAR – Geometrical descriptors and hydrophobic character – Simple linear regression.
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