QSAR Study of the octanol/water partition coefficient of organophosphorus compounds: The hybrid GA/MLR and GA/ANN approaches

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Rana Amiri
Djelloul Messadi
Amel Bouakkadia


This study aimed at predicting the n-octanol/water partition coef­ficient (Kow) of 43 organophosphorous insecticides. Quantitative structure–
–property rela­tionship analysis was performed on the series of 43 insecticides using two different methods, linear (multiple linear regression, MLR) and non-
-linear (artificial neural network, ANN), which Kow values of these chemicals to their struc­tural descriptors. First, the data set was separated with a duplex algorithm into a training set (28 chemicals) and a test set (15 che­mi­cals) for statistical external validation. A model with four descriptors was developed using as independent variables theoretical descriptors derived from Dragon software when applying genetic algorithm (GA)–variable subset selection (VSS) procedure. The values of statistical parameters, R2, Q2ext, SDEPext and SDEC for the MLR (94.09 %, 92.43 %, 0.533 and 0.471, respectively) and ANN model (97.24 %, 92.17 %, 0.466 and 0.332, respectively) obtained for the three approaches are very similar, which confirmed that the employed four parameters model is stable, robust and significant.


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R. Amiri, D. Messadi, and A. Bouakkadia, “QSAR Study of the octanol/water partition coefficient of organophosphorus compounds: The hybrid GA/MLR and GA/ANN approaches”, J. Serb. Chem. Soc., vol. 85, no. 4, pp. 467–480, Apr. 2020.
Theoretical Chemistry


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