Al<sub>2</sub>S<sub>3</sub>/MoS<sub>2</sub> nanocomposite has been synthesized through electrochemical method and characterized by UV-Visible spectroscopy, XRD, SEM and EDAX data. U...Al<sub>2</sub>S<sub>3</sub>/MoS<sub>2</sub> nanocomposite has been synthesized through electrochemical method and characterized by UV-Visible spectroscopy, XRD, SEM and EDAX data. UV-Visible spectroscopy measurements reveal that the Al<sub>2</sub>S<sub>3</sub>/MoS<sub>2</sub> nanocomposite has maximum absorption at 353.04 nm and this peak position reflects the band gap of particles and it is found to be 2.51 eV which was calculated using Tauc plot. X-Ray diffraction (XRD) reveals crystaline size to be 49.85 nm which was calculated using Williamson-Hall (W-H) plot method. Photocatalytic degradation of acetic acid, chloroacetic acid and trichloroacetic acid has been studied by volumetric method using NaOH solution. Photocatalytic degradation of chloroacetic acid and acetic acid follows first order kinetics. The photodegradation efficiency for Al<sub>2</sub>S<sub>3</sub>/MoS<sub>2</sub> nanocomposite was found to be ≈97.8%. A Taft linear free energy relationship is noted for the catalysed reaction with ρ* = 0.233 and indicating electron withdrawing groups enhance the rate. An isokinetic relation is observed with β = 358 K indicating that enthalpy factor controls the reaction rate. The result of this paper suggests the possibility of degradation of organic compounds, industrial effluants and toxic organic compounds by photodegradation process by ecofriendly Al<sub>2</sub>S<sub>3</sub>/ MoS<sub>2</sub>. The antibacterial activity of Al<sub>2</sub>S<sub>3</sub>/MoS<sub>2</sub> nanocomposite was investigated. These particles were shown to have an effective bactericide.展开更多
Quantitative structure-activity relationships (QSARs) for the toxicity of substituted phenols, anilines and nitrobenzenes to algae (Scenedesmus obliquus) have been studied. Chemicals were divided into polar narcotics ...Quantitative structure-activity relationships (QSARs) for the toxicity of substituted phenols, anilines and nitrobenzenes to algae (Scenedesmus obliquus) have been studied. Chemicals were divided into polar narcotics and electrophiles based on structure criteria according to the toxicity mechanisms of action. A good relationship between the toxicity and octanol/water partition coefficient (logP) was observed for the polar narcotic compounds. The results confirmed that hydrophobicity is the determining physicochemical parameter in modelling narcotics. However, no statistically significant mono-parametric QSAR models could be made from descriptors calculated in this study for all the compounds. In order to investigate the mechanisms of toxic action and develop QSAR models for all compounds, Abraham solvation descriptors were calculated from the program of Pharma-Algorithms. Stepwise regression produced a three-parameter QSAR model (polarizability/dipolarity, hydrogen-bond basicity and molecular volume) with a good statistical fit for all the compounds studied, which had square of the correlation coefficient R2=0.83. We have also developed an interpretable QSAR model by using parameter of logP, which represents the bio-uptake process, and polarizability/dipolarity (S), which represents the interaction of chemicals with the acceptor micromolecules (target receptor) at the active site. No hydrogen-bond interaction was observed between the chemicals and receptor micromolecules.展开更多
The partition coefficients between particulate and gas phases (Kp) for organic pollutants are of great importance to characterize the behavior of organic pollutants in atmosphere, and are basic data needed by ecologic...The partition coefficients between particulate and gas phases (Kp) for organic pollutants are of great importance to characterize the behavior of organic pollutants in atmosphere, and are basic data needed by ecological risk assessment. Partial least squares (PLS) regression with 16 theoretical molecular structural descriptors was used to develop polyparameter linear free energy relationship (LFER) model for Kp of 18 aliphatic hydrocarbons, 21 polycyclic aromatic hydrocarbons (PAHs), 16 polychlorinated biphenyls (PCBs) and 13 polychlorinated dibenzo-p-dioxins/dibenzofurans (PCDD/Fs). The obtained model has a good predictive ability and robustness, which can be used for estimating Kp of chemicals with similar structures. Intermolecular dispersive interactions play a leading role in governing Kp, fol-lowed by charge-transfer interactions and hindrance effects of molecular size. The respective models developed for different group compounds imply that the action mechanism is similar, and dipole-dipole and dipole-induced dipole interactions play a minor role in governing Kp of n-alkanes, PCBs and PCDD/Fs.展开更多
文摘Al<sub>2</sub>S<sub>3</sub>/MoS<sub>2</sub> nanocomposite has been synthesized through electrochemical method and characterized by UV-Visible spectroscopy, XRD, SEM and EDAX data. UV-Visible spectroscopy measurements reveal that the Al<sub>2</sub>S<sub>3</sub>/MoS<sub>2</sub> nanocomposite has maximum absorption at 353.04 nm and this peak position reflects the band gap of particles and it is found to be 2.51 eV which was calculated using Tauc plot. X-Ray diffraction (XRD) reveals crystaline size to be 49.85 nm which was calculated using Williamson-Hall (W-H) plot method. Photocatalytic degradation of acetic acid, chloroacetic acid and trichloroacetic acid has been studied by volumetric method using NaOH solution. Photocatalytic degradation of chloroacetic acid and acetic acid follows first order kinetics. The photodegradation efficiency for Al<sub>2</sub>S<sub>3</sub>/MoS<sub>2</sub> nanocomposite was found to be ≈97.8%. A Taft linear free energy relationship is noted for the catalysed reaction with ρ* = 0.233 and indicating electron withdrawing groups enhance the rate. An isokinetic relation is observed with β = 358 K indicating that enthalpy factor controls the reaction rate. The result of this paper suggests the possibility of degradation of organic compounds, industrial effluants and toxic organic compounds by photodegradation process by ecofriendly Al<sub>2</sub>S<sub>3</sub>/ MoS<sub>2</sub>. The antibacterial activity of Al<sub>2</sub>S<sub>3</sub>/MoS<sub>2</sub> nanocomposite was investigated. These particles were shown to have an effective bactericide.
基金Supported by the Northest Normal University Foundations (Grant Nos. 106111065202, 20080501)
文摘Quantitative structure-activity relationships (QSARs) for the toxicity of substituted phenols, anilines and nitrobenzenes to algae (Scenedesmus obliquus) have been studied. Chemicals were divided into polar narcotics and electrophiles based on structure criteria according to the toxicity mechanisms of action. A good relationship between the toxicity and octanol/water partition coefficient (logP) was observed for the polar narcotic compounds. The results confirmed that hydrophobicity is the determining physicochemical parameter in modelling narcotics. However, no statistically significant mono-parametric QSAR models could be made from descriptors calculated in this study for all the compounds. In order to investigate the mechanisms of toxic action and develop QSAR models for all compounds, Abraham solvation descriptors were calculated from the program of Pharma-Algorithms. Stepwise regression produced a three-parameter QSAR model (polarizability/dipolarity, hydrogen-bond basicity and molecular volume) with a good statistical fit for all the compounds studied, which had square of the correlation coefficient R2=0.83. We have also developed an interpretable QSAR model by using parameter of logP, which represents the bio-uptake process, and polarizability/dipolarity (S), which represents the interaction of chemicals with the acceptor micromolecules (target receptor) at the active site. No hydrogen-bond interaction was observed between the chemicals and receptor micromolecules.
基金the National Basic Research Program of China (Grant No. 2004CB418504)the Key Laboratory of Industrial Ecology and Environmental Engineering, MOE
文摘The partition coefficients between particulate and gas phases (Kp) for organic pollutants are of great importance to characterize the behavior of organic pollutants in atmosphere, and are basic data needed by ecological risk assessment. Partial least squares (PLS) regression with 16 theoretical molecular structural descriptors was used to develop polyparameter linear free energy relationship (LFER) model for Kp of 18 aliphatic hydrocarbons, 21 polycyclic aromatic hydrocarbons (PAHs), 16 polychlorinated biphenyls (PCBs) and 13 polychlorinated dibenzo-p-dioxins/dibenzofurans (PCDD/Fs). The obtained model has a good predictive ability and robustness, which can be used for estimating Kp of chemicals with similar structures. Intermolecular dispersive interactions play a leading role in governing Kp, fol-lowed by charge-transfer interactions and hindrance effects of molecular size. The respective models developed for different group compounds imply that the action mechanism is similar, and dipole-dipole and dipole-induced dipole interactions play a minor role in governing Kp of n-alkanes, PCBs and PCDD/Fs.
