Polycyclic aromatic hydrocarbons(PAHs)are ubiquitous toxic organic pollutants in the natural environment that are strongly associated with socioeconomic activities.Exploring the distribution,sources,and ecological tox...Polycyclic aromatic hydrocarbons(PAHs)are ubiquitous toxic organic pollutants in the natural environment that are strongly associated with socioeconomic activities.Exploring the distribution,sources,and ecological toxicity of PAHs is essential to abate their pollution and biological risks.The 16 priority PAHs in different lakeside city estuarine sediments in the northern Taihu Lake in China were determined using gas chromatography-mass spectrometry.Results showed that total concentrations of PAHs(ΣPAHs)ranged from 672.07 to 5858.34 ng g^(^(-1)),with a mean value of 2121.37 ng g^(^(-1)).High-molecular-weight PAHs(4-6 rings)were dominant,accounting for 85%of theΣPAHs detected.Due to the barrier of gate/dam in the estuarine area,the concentrations of PAHs in the sediments were significantly different between the river mouth and lake side.Changes in total organic carbon(TOC)content and the spatial distribution of PAHs in the sediments were consistent.Sediment pollution assessment explored using the fuzzy evaluation model indicated 75%of slight PAH pollution.Some estuarine sediments(22%)concentrated in the east of the Wuli Lake in the Meiliang bay of the Taihu Lake were moderately or heavily polluted.The PAHs may lead to occasional detrimental biological consequences in the area.Diagnostic ratios and principal component analysis-multiple linear regression suggested vehicle emission and natural gas combustion as the primary PAH contributors(81%).展开更多
In current paper, a quantitative structure-activity relationship （QSAR） study was performed for the prediction of acute toxicity of aromatic amines. A set of 56 compounds was randomly divided into a training set of ...In current paper, a quantitative structure-activity relationship （QSAR） study was performed for the prediction of acute toxicity of aromatic amines. A set of 56 compounds was randomly divided into a training set of 46 compounds and a test set of 10 compounds. The electronic and topological descriptors computed by the Scigress package and Dragon software were used as predictor variables. Multiple linear regression （MLR） and support vector machine （SVM） were utilized to build the linear and nonlinear QSAR models, respectively. The obtained models with five descriptors show strong predictive ability. The linear model fits the training set with R2 = 0.71, with higher SVM values of R2 = 0.77. The validation results obtained from the test set indicate that the SVM model is comparable or superior to that obtained by MLR, both in terms of prediction ability and robustness.展开更多
基金supported by the National Natural Science Foundation of China (No. 41673107)the National Water Pollution Control and Treatment Science and Technology Major Project, China (No. 2017ZX07203-005)the Major Project of Jiangsu Provincial Department of Education, China (No. 20KJA170001)。
文摘Polycyclic aromatic hydrocarbons(PAHs)are ubiquitous toxic organic pollutants in the natural environment that are strongly associated with socioeconomic activities.Exploring the distribution,sources,and ecological toxicity of PAHs is essential to abate their pollution and biological risks.The 16 priority PAHs in different lakeside city estuarine sediments in the northern Taihu Lake in China were determined using gas chromatography-mass spectrometry.Results showed that total concentrations of PAHs(ΣPAHs)ranged from 672.07 to 5858.34 ng g^(^(-1)),with a mean value of 2121.37 ng g^(^(-1)).High-molecular-weight PAHs(4-6 rings)were dominant,accounting for 85%of theΣPAHs detected.Due to the barrier of gate/dam in the estuarine area,the concentrations of PAHs in the sediments were significantly different between the river mouth and lake side.Changes in total organic carbon(TOC)content and the spatial distribution of PAHs in the sediments were consistent.Sediment pollution assessment explored using the fuzzy evaluation model indicated 75%of slight PAH pollution.Some estuarine sediments(22%)concentrated in the east of the Wuli Lake in the Meiliang bay of the Taihu Lake were moderately or heavily polluted.The PAHs may lead to occasional detrimental biological consequences in the area.Diagnostic ratios and principal component analysis-multiple linear regression suggested vehicle emission and natural gas combustion as the primary PAH contributors(81%).
基金Supported by the Ministry of Environmental Protection of China(No.2011467037)
文摘In current paper, a quantitative structure-activity relationship （QSAR） study was performed for the prediction of acute toxicity of aromatic amines. A set of 56 compounds was randomly divided into a training set of 46 compounds and a test set of 10 compounds. The electronic and topological descriptors computed by the Scigress package and Dragon software were used as predictor variables. Multiple linear regression （MLR） and support vector machine （SVM） were utilized to build the linear and nonlinear QSAR models, respectively. The obtained models with five descriptors show strong predictive ability. The linear model fits the training set with R2 = 0.71, with higher SVM values of R2 = 0.77. The validation results obtained from the test set indicate that the SVM model is comparable or superior to that obtained by MLR, both in terms of prediction ability and robustness.
