CALCULATION OF ENVIRONMENTAL PROPERTIES FOR ORGANIC COMPOUNDS USING QUANTITATIVE STRUCTURE-SOLUBILITY RELATIONSHIPS

Vo Thanh Cong

Abstract


The solubility of organic compounds in water was related to the environmental behaviors. In this work, the solubility values of 27 organic compounds were calculated by using the different molecular descriptors. The quantitative structure-solubility relationships (QSSRs) were constructed by incorporating the multivariable technique and the genetic algorithm. The important molecular descriptors such as logP, SsCH3_acnt, ABSQ, nelem, nrings, SHBa, Gmax, Gmin, Xvp6, and Xvpc4 were selected to construct the linear models QSSRs with the genetic algorithm. The best four-variable linear model QSSR was obtained from those descriptors. The quality of QSSR linear model indicated in statistical values R2training of 96.60, standard error of estimation, SE of 0.2961, F-statistic of 156.0, P-value of 0.0, R2test of 95.02, and RSS value of 2.823. The architecture of neural network I(4)-HL(4)-O(1) with R2training of 99.03 was constructed by the molecular descriptors in the four-variable linear model. The predicted solubility values of organic substances in test group resulting from these models are in good agreement with those from literature.


Keywords


QSSRs, molecular descriptors, multiple regression, neural network.

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DOI: https://doi.org/10.15625/2525-2518/54/4B/12037 Display counter: Abstract : 107 views. PDF : 94 views.

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Published by Vietnam Academy of Science and Technology