Prediction of Aqueous Solubility of Alcohols By Molecular Approach
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DOR
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20.1001.2.9919199705.1399.11.1.510.5
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نویسنده
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- -
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منبع
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كنگره مهندسي شيمي - 1399 - دوره : 11 - یازدهمین کنگره بین المللی مهندسی شیمی - کد همایش: 99191-99705
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چکیده
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In this work, two new models by group contribution method (gc) and quantitative structure-property relationship (qspr) were developed to prediction the aqueous solubility of alcohols based on theoretically derived molecular parameters# to develop the gc model a total of 53 substructures or functional groups was used# an efficient approach combining modified particle swarm optimization (mpso) and multiple linear regression (mlr) was used for selecting a subset of relevant descriptors and building the optimal qspr model# the proposed models were assessed by external validation method# the squared correlation coefficient values of 0#900 for the gc model and 0#897 for the qspr model show good predictive ability of both models# the selected descriptors by mpso-mlr suggest that size and hydrophobicity of alcohols are the most important factors affecting their aqueous solubility#
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کلیدواژه
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Aqueous Solubility ,Alcohol ,Group Contribution Method (Gc) ,Quantitative Structure Property Relationship (Qspr) ,Modified Particle Swarm Optimization (Mpso) ,Multiple Linear Regression (Mlr)
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آدرس
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Birjand University Of Technology, Iran
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