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Bioconcentration of Organic Pollutants and QSPR

Author: WenYang
Tutor: ZhaoYuanHui
School: Northeast Normal University
Course: Environmental Science
Keywords: Bioconcentration factor Organic Pollutants QSAR Octanol / water partition coefficient
CLC: X502
Type: Master's thesis
Year: 2010
Downloads: 185
Quote: 1
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Abstract


Migration of organic pollutants in the environment, the transformation has been a subject of concern, which are persistent in the environment, bioconcentration ability, the large toxic organic pollutants is the focus of today's environmental scientists are concerned about, Persistent organic pollutants (POPs) in vivo enrichment evaluation is an important indicator of organic pollutants. Because the fish is an important food source for human organic pollutants in the enrichment of the human body through the food chain to humans harm. Bioconcentration factor may be obtained through traditional experimental measurement, but time-consuming data obtained through experiments, laborious, costly and sometimes not reliable experimental data obtained to predict, based on the physicochemical properties of the compounds, the structural properties of the bioconcentration factor (BCF) can reduce the experimental, especially animal experiments, reduce the cost of testing, to make up for missing data, the bioconcentration studies the development direction. In this paper, to 697 compounds in the literature bioconcentration factor as the basis for calculation of the parameters of a variety of physical and chemical properties of molecules and molecular descriptors, structural parameters of organic pollutants and bioconcentration factor correlation study, results showed bioconcentration factors of organic pollutants and traditional octanol / water partition coefficient is not ideal, and the introduction of other physical and chemical nature of the parameters related to the improvement of the model also small bioconcentration. In order to clarify the mechanism of bioconcentration investigate the molecular structure of the bioconcentration factor, according to functional groups and structural properties of the compounds, compound classification study, the test set training set (group 1-18), 391 compounds; (19), 260 compounds; compounds ionic compounds (group 20, 21), 46. Linear regression, non-linear equations and linear free energy correlation equation (LFER) biological enrichment factor and molecular descriptors, correlation analysis, and the resulting model training and test set residual analysis. The results show that in a certain range, the linear model to the octanol / water partition coefficient (log P = 1 to 6) of the fitting results, but for the prediction of high hydrophobicity and high hydrophilicity compound than a large error, and the nonlinear Gaussian model of high hydrophobicity of the compound (log P gt; 6) and the prediction result of the high hydrophilic compound (log P lt; 0) is better than the octanol / water partition coefficient model; through classification The study found that the predicted values ??and measured values ??of the high hydrophobicity of the compound occur the deviation causes with the compound relating to the solubility in water, the lower the solubility, the greater the deviation of the measured and predicted values; for available ionic compound, an apparent partition coefficient (log D) instead of log P of biological enrichment factor for non-linear correlation analysis found, logD forecast results better than log P; established under both Abraham parameter LFER model (coefficient of determination of 0.84), and in accordance the equation coefficients explore the biological rich set mechanism.

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CLC: > Environmental science, safety science > Environmental pollution and its prevention > General issues > Analysis and determination of pollution
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