Investigation of the kinetics and mechanism of the glycerol chlorination reaction using gas chromatography–mass spectrometry

As a primary by-product in biodiesel production, glycerol can be used to prepare an important fine chemical, epichlorohydrin, by the glycerol chlorination reaction. Although this process has been applied in industrial production, unfortunately, less attention has been paid to the analysis and separation of the compounds in the glycerol chlorination products. In this study, a convenient and accurate method to determine the products in glycerol chlorination reaction was established and based on the results the kinetic mechanism of the reaction was investigated. The structure of main products, including 1,3--dichloropropan-2-ol, 2,3-dichloropropan-1-ol, 3-chloro-1,2-propanediol, 2-chloro-1,3-propanediol and glycerol was ascertained by gas chromatography–mass spectrometry and the isomers of the products were distinguished. Apidic acid was considered as the best catalyst because of its excellent catalytic effect and high boiling point. The mechanism of the glycerol chlorination reaction was proposed and a new kinetic model was developed. Kinetic equations of the process in the experimental range were obtained by data fitting and the activation energies of each tandem reaction were 30.7, 41.8, 29.4 and 49.5 kJ mol-1, respectively. This study revealed the process and mechanism of the kinetics and provides the theoretical basis for engineering problems

Whole-genome sequencing reveals high-risk clones of Pseudomonas aeruginosa in Guangdong, China

The ever-increasing prevalence of infections produced by multidrug-resistant or extensively drug-resistant Pseudomonas aeruginosa is commonly linked to a limited number of aptly-named epidemical \u27high-risk clones\u27 that are widespread among and within hospitals worldwide. The emergence of new potential high-risk clone strains in hospitals highlights the need to better and further understand the underlying genetic mechanisms for their emergence and success. P. aeruginosa related high-risk clones have been sporadically found in China, their genome sequences have rarely been described. Therefore, the large-scale sequencing of multidrug-resistance high-risk clone strains will help us to understand the emergence and transmission of antibiotic resistances in P. aeruginosa high-risk clones. In this study, 212 P. aeruginosa strains were isolated from 2 tertiary hospitals within 3 years (2018-2020) in Guangdong Province, China. Whole-genome sequencing, multi-locus sequence typing (MLST) and antimicrobial susceptibility testing were applied to analyze the genomic epidemiology of P. aeruginosa in this region. We found that up to 130 (61.32%) of the isolates were shown to be multidrug resistant, and 196 (92.45%) isolates were Carbapenem-Resistant Pseudomonas aeruginosa. MLST analysis demonstrated high diversity of sequence types, and 18 reported international high-risk clones were identified. Furthermore, we discovered the co-presence of exoU and exoS genes in 5 collected strains. This study enhances insight into the regional research of molecular epidemiology and antimicrobial resistance of P. aeruginosa in China. The high diversity of clone types and regional genome characteristics can serve as a theoretical reference for public health policies and help guide measures for the prevention and control of P. aeruginosa resistance

AI is a viable alternative to high throughput screening: a 318-target study

: High throughput screening (HTS) is routinely used to identify bioactive small molecules. This requires physical compounds, which limits coverage of accessible chemical space. Computational approaches combined with vast on-demand chemical libraries can access far greater chemical space, provided that the predictive accuracy is sufficient to identify useful molecules. Through the largest and most diverse virtual HTS campaign reported to date, comprising 318 individual projects, we demonstrate that our AtomNet® convolutional neural network successfully finds novel hits across every major therapeutic area and protein class. We address historical limitations of computational screening by demonstrating success for target proteins without known binders, high-quality X-ray crystal structures, or manual cherry-picking of compounds. We show that the molecules selected by the AtomNet® model are novel drug-like scaffolds rather than minor modifications to known bioactive compounds. Our empirical results suggest that computational methods can substantially replace HTS as the first step of small-molecule drug discovery

Experimental determination of sediment transport capacity of rill flow over sandified loess slope

Rill erosion is affected by the sand particle content in soil, especially in the wind and water erosion transition region of the Loess Plateau. The sediment transport capacity (STC) is a key parameter in rill erosion research, assessing the impact of aeolian sand intrusion on the STC of rill flow is of importance for a better understanding of rill erosion. This study aimed to assess the effect of aeolian sand intrusion on the STC on sandified loess slopes, with typical slopes and flow discharges, using a flume system which consisting of a sediment-feeding and a sediment-supply/settlement flume. The sediment feeding flume was jointed by 10° higher than that of the sediment measurement flume section. Three flow discharges (2, 4, and 8 L min−1) and four slope gradients (5°, 10°, 15°, and 25°) were used to represent the natural hydrological conditions under three intrusion rates (SIR) of aeolian sands (10%, 20%, and 50%). The results show that STC increased with slope gradient and flow discharge, and the relationship between the STC and the SIR was significantly affected by the slope gradient; the STCs decreased with the SIR on a slope of 5° but increased with the SIR on steep slopes of 15°–25°, implying a significant impact of slope gradient on the relationship between SIR and STC. The SIR of 50% resulted in the highest sediment concentration nearly 1200 kg m−3 on slopes of 25°. On sandified loess slopes of 10%, 20%, and 50% SIR, the STC were about 30%, 46%, and 57% higher than on loess slopes, indicating an increased erosion rate by sand particle intrusion into loess soil. These results highlight the impact of sand intrusion on STC of rill flow and provide deeper insights into the soil loss process on the sandified loess slope