Corcoran Paul (dockpaste08)

And the improved photocatalytic activity of HECN-xGd is ascribed mainly to the oxygen doping and Gd2O3 decoration. Herein, oxygen doping optimizes the structure of g-C3N4 and expands the light absorption range of HECN, and Gd2O3 facilitates the reduction of O2 into O2-, and acts as the separator and transporter for the photo-induced charges.Developing efficient pharmaceuticals and personal care products (PPCPs) degradation technologies is of scientifical and practical importance to restrain their discharge into natural water environment. This study fabricated and applied a composite material of amorphous MnO2 nanoparticles in-situ anchored titanate nanotubes (AMnTi) to activate peroxymonosulfate (PMS) for efficient degradation and mineralization of carbamazepine (CBZ). The degradation pathway and toxicity evolution of CBZ during elimination were deeply evaluated through produced intermediates identification and theoretical calculations. AMnTi with a composition of (0.3MnO2)•(Na1.22H0.78Ti3O7) offered high activation efficiency of PMS, which exhibited 21- and 3-times degradation rate of CBZ compared with the pristine TNTs and MnO2, respectively. The high catalytic activity can be attributed to its unique structure, leading to a lattice shrinkage and small pores to confine the PMS molecule onto the interface. Therefore, efficient charge transfer and catalytic activation through MnOTi linkage occurred, and a MnTi cycle mediating catalytic PMS activation was found. Both hydroxyl and sulfate radicals played key roles in CBZ degradation. Theoretical calculations, i.e., density functional theory (DFT) and computational toxicity calculations, combined with intermediates identification revealed that CBZ degradation pathway was hydroxyl addition and NC cleavage. CBZ degradation in this system was also a toxicity-attenuation process.Aquatic environments are generally contaminated with nanoplastic material. As a result, molecular mechanisms for sensitive species like Daphnia are needed, given that mechanistic nanoplastic toxicity is largely unknown. Here, global transcriptome sequencing (RNA-Seq) was performed on D. pulex neonates to quantitatively measure the expression level of transcripts. A total of 208 differentially expressed genes (DEGs) were detected in response to nanoplastic exposure for 96 h, with 107 being up-regulated and 101 down-regulated. The gene functions and pathways for oxidative stress, immune defense, and glycometabolism were identified. In this study, D. pulex neonates provide some molecular insights into nanoplastic toxicity. However, more studies on DEGs are needed to better understand the underlying mechanisms that result as a response to nanoplastic toxicity in aquatic organisms.The assessment of cytotoxicity of quantum dots is very essential for environmental and health risk analysis. In the present work we have modelled HeLa cell cytotoxicity of sixty one CdSe quantum dots with ZnS shell as a function of its experimental conditions and molecular construction using quasiSMILES representations. The index of ideality of correlation helps in the building of ten statistically significant models having good fitting ability with value of R2 ranging from 0.8414 to 0.9609 for the training set. The split 5 model is rated as the best model with values of R2, Q2F1, Q2F2 and Q2F3 as 0.8964, 0.8267, 0.8264 and 0.8777 respectively for the calibration set. The extraction of features causing increase and decrease of cytotoxicity of quantum dots indicates importance of neutral surface charge, surface modified with protein, 72 h exposure time, combination of MTT assay with surface protein in decreasing the cytotoxicity. Amphiphilic polymer, polyol ligand with neutral charge, 0.5 - 0.6 nm quantum dot diameter with lipid ligand and unmodified positively charged surface are grouped in toxicity enhancer features. Further, consensus modelling using split 5 and 8 patterns enhances the prediction quality by increasing the R2val to 0.