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J Sep Sci. 2010 Dec;33(23-24):3800-10. doi: 10.1002/jssc.201000448.

Quantitative structure-property relationship modeling of water-to-wet butyl acetate partition coefficient of 76 organic solutes using multiple linear regression and artificial neural network.

Author information

1
Department of Chemistry, Islamic Azad University, Science and Research Branch, Young Researchers Club, Tehran, Iran.

Abstract

The main aim of this study was the development of a quantitative structure-property relationship method using an artificial neural network (ANN) for predicting the water-to-wet butyl acetate partition coefficients of organic solutes. As a first step, a genetic algorithm-multiple linear regression model was developed; the descriptors appearing in this model were considered as inputs for the ANN. These descriptors are principal moment of inertia C (I(C)), area-weighted surface charge of hydrogen-bonding donor atoms (HACA-2), Kier and Hall index (order 2) ((2)χ), Balaban index (J), minimum bond order of a C atom (P(C)) and relative negative-charged SA (RNCS). Then a 6-4-1 neural network was generated for the prediction of water-to-wet butyl acetate partition coefficients of 76 organic solutes. By comparing the results obtained from multiple linear regression and ANN models, it can be seen that statistical parameters (Fisher ratio, correlation coefficient and standard error) of the ANN model are better than that regression model, which indicates that nonlinear model can simulate the relationship between the structural descriptors and the partition coefficients of the investigated molecules more accurately.

PMID:
21082679
DOI:
10.1002/jssc.201000448

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