Derivation of water quality criteria for paraquat, bisphenol A and carbamazepine using quantitative structure-activity relationship and species sensitivity distribution (QSAR-SSD).

The risk assessment of an expanding array of emerging contaminants in aquatic ecosystems and the establishment of water quality criteria rely on species sensitivity distribution (SSD), necessitating ample multi-trophic toxicity data. Computational methods, such as quantitative structure-activity relationship (QSAR), enable the prediction of specific toxicity data, thus mitigating the need for costly experimental testing and exposure risk assessment. In this study, robust QSAR models for four aquatic species (Rana pipiens, Crassostrea virginica, Asellus aquaticus, and Lepomis macrochirus) were developed using leave-one-out (LOO) screening variables and the partial least squares algorithm to predict toxicity data for paraquat, bisphenol A, and carbamazepine. These predicted data can be integrated with experimental data to construct SSD models and derive hazardous concentration for 5 % of species (HC5) for the criterion maximum concentration. The chronic water quality criterion for paraquat, bisphenol A, and carbamazepine were determined at 6.7, 11.1, and 3.5 µg/L, respectively. The QSAR-SSD approach presents a viable and cost-effective method for deriving water quality criteria for other emerging contaminants.

[Guideline for clinical comprehensive evaluation of Chinese patent medicine (2022 version)].

Currently,the research or publications related to the clinical comprehensive evaluation of Chinese patent medicine are increasing,which attracts the broad attention of all circles. According to the completed clinical evaluation report on Chinese patent medicine,there are still practical problems and technical difficulties such as unclear responsibility of the evaluation organization,unclear evaluation subject,miscellaneous evaluation objects,and incomplete and nonstandard evaluation process. In terms of evaluation standards and specifications,there are different types of specifications or guidelines with different emphases issued by different academic groups or relevant institutions. The professional guideline is required to guide the standardized and efficient clinical comprehensive evaluation of Chinese patent medicine and further improve the authority and quality of evaluation. In combination with the characteristics of Chinese patent medicine and the latest research achievement at home and abroad,the detailed specifications were formulated from six aspects including design,theme selection,content and index,outcome,application and appraisal,and quality control. The guideline was developed based on the guideline development requirements of China Assoication of Chinese medicine. After several rounds of expert consensus and public consultation,the current version of the guideline has been developed.

Efficacy and Safety of Modified Yupingfeng Nasal Spray in Controlling the Recurrence of Persistent and Moderate-Severe Allergic Rhinitis: Study Protocol for a Multicenter, Open-Label, Randomized, and Parallel-Arm Trial.

Background: Recurrent episode of allergic rhinitis (AR) is one of the leading illnesses that affects patients. However, there is little research evidence to support pharmacotherapy for AR recurrence. Therefore, this study was designed to explore the efficacy of pharmacotherapy in the control of the recurrence of AR. Methods: In this study, a multicenter, open-label, randomized, and parallel-arm trial will be conducted at three study centers. A total of 190 subjects aged 18-65 with persistent and moderate-severe AR (Qi deficiency and blood stasis syndrome) will be randomly assigned to receive the modified Yupingfeng nasal spray or mometasone furoate aqueous nasal spray. When subjects' rhinitis control assessment test (RCAT) score is >21 for two weeks, they will stop taking the medication and enter the follow-up. Once a relapse occurs, the time point will be recorded, and the follow-up stops. The primary outcome is the six-month recurrence rate of AR after intervention withdrawal. The secondary outcomes are the one-month recurrence rate of AR, the RCAT score, the duration of follow-up, the duration of medication, the nasal endoscopic results, and questionnaires to evaluate symptoms, signs, and quality of life. The mechanism outcomes include some indicators that may be associated with AR recurrence. In addition, electrocardiograms and other safety indicators will be applied to evaluate the drug's safety. Discussion. This is the first study to explore the efficacy of traditional Chinese medicine nasal spray on AR from the perspective of controlling recurrence. The results of this trial may provide valuable clinical evidence for controlling the recurrence of this disease by pharmacotherapy. Trial Registration. This study was registered with registration number ChiCTR2100047053 (Chinese Clinical Trial Registry, https://www.chictr.org.cn/showproj.aspx?proj=127432 on June 7, 2021).

Acute toxicity dataset for QSAR modeling and predicting missing data of six pesticides.

This data article presents 1) the acute toxicity (LC50 or EC50 (µg⋅L-1)) values of various chemicals for ten species, which were used to develop ten robust quantitative structure-activity relationship (QSAR) models, 2) the values of the various descriptors in the ten QSAR models, and 3) the acute toxicity values of six pesticides (acetochlor, chlorpyrifos, dimethoate, glyphosate, malathion, and paraquat) for various species, which were applied to establish species sensitivity distribution (SSD) models. The provided LC50 or EC50 (µg⋅L-1) data were collected from the PAN pesticide database and the United States Environmental Protection Agency ecotoxicology database and/or were predicted by the QSAR models. The values of the descriptors in the ten QSAR models were based on the optimal descriptors computed by the DRAGON software (version 7) and subsequently optimized by partial least squares modeling. All the data included in this manuscript are related to the research titled, "Conlecs: A novel procedure for deriving the concentration limits of chemicals outside the criteria of human drinking water using existing criteria and species sensitivity distribution based on quantitative structure-activity relationship prediction" [1].

Conlecs: A novel procedure for deriving the concentration limits of chemicals outside the criteria of human drinking water using existing criteria and species sensitivity distribution based on quantitative structure-activity relationship prediction.

Water quality criteria (WQC) for an increasing number of emerging chemicals need to be developed to protect human health and biological safety. Existing species sensitivity distribution (SSD) methods can only be used to help establish WQC for ecological protection, and cannot be extended to the protection of human beings from various hazards. In this study, a novel procedure called Conlecs is proposed to derive the concentration limits (ConLs) of pesticides outside the criteria for human drinking water (CHDW) using the existing criteria of pesticides and SSD integrated with the toxicity prediction achieved through robust QSAR models. Optimal SSD models of four pesticides (within the CHDW) and two pesticides (outside the CHDW) on 12 species were first constructed, and the existing ConLs of four pesticides within the CHDW were then utilized to select the most suitable species for the optimal proportions to avoid human hazards (PHH), allowing the ConLs of two pesticides outside the CHDW to be derived.

Immobilization of uranium into magnetite from aqueous solution by electrodepositing approach.

Immobilization of uranium into magnetite (Fe3O4), which was generated from metallic iron by electrochemical method, was proposed to rapidly remove uranium from aqueous solution. The effects of electrochemical parameters such as electrode materials, voltage, electrode gap, reaction time and pH value on the crystallization of Fe3O4 and uranium removal efficiencies were investigated. More than 90% uranium in the solution was precipitated with Fe3O4 under laboratory conditions when uranium concentration range from 0.5mg/L to 10mg/L. The Fe3O4 crystallization mechanism and immobilization of uranium was proved by XPS, XRD, TEM, FTIR and VSM methods. The results indicated that the cationic (including Fe2+, Fe3+ and U(VI)) migrate to cathode side under the electric field and the uranium was incorporated or adsorbed by Fe3O4 which was generated at cathode while the pH ranges between 2-7. The uranium-containing precipitate of Fe3O4 can exist stably at the acid concentration below 60g/L. Furthermore, the precipitate may be used as valuable resources for uranium or iron recycling, which resulted in no secondary pollution in the removal of uranium from aqueous solution.

[Hydrogeochemical characteristics of a typical karst groundwater system in Chongqing].

The two-year hydrologic process, hydrochemistry, and a portion of deltaD, delta18O of both the surface water at the inlet and the groundwater at the outlet, were investigated to identify the spatial and temporal variations of hydrogeochemistry in the Qingmuguan karst groundwater system. Research results show that there are wet and dry periods in the groundwater system owing to the striking influence of seasonal rainfall. The evolution of the chemical compositions in the groundwater is significantly influenced by the water and rock interaction, anthropogenic activities and rainwater dilution. The variations of the chemical compositions in the groundwater exhibit obvious spatiality and temporality. The deltaD and delta18O of the surface water beneath the local Meteoric Water Line of Chonqing indicate that the surface water is strongly evaporated. Furthermore, the deltaD and delta18O of the surface water are more positive in the dry period than in the wet period, showing a distinct seasonal effect. The deltaD and delta18O of the groundwater are quite stable and much negative compared with those of the surface water, which suggests that the rainwater recharge the groundwater via two pathways, one directly through sinkholes and the other via the vadose zone.

[Contamination and ecological risk assessment of polycyclic aromatic hydrocarbons in water and in Karst underground river catchment].

Water samples in Laolongdong underground river catchment were collected to determine the concentration, compositional profiles, and evaluate ecological risk of 16 priority polycyclic aromatic hydrocarbons (PAHs). PAHs were measured by GC/MS. The total concentrations of 16 PAH ranged from 81.5-8019 ng · L(-1) in underground river, 288.7-15,200 ng · L(-1) in karst springs, and 128.4-2,442 ng · L(-1) in surface water. Affected by waste water from Huangjueya town, concentrations of PAHs in underground river were higher than those in surface water and waste water from sinkhole. The PAHs profiles were dominated by 3 ring PAHs. There were differences of monthly variations of PAHs contents in the water, due to waste water, season and different characteristics of PAH. Surface water and waste water from sinkhole played an important role on contamination in the river. The levels of ecological risk were generally moderately polluted and heavily polluted according to all detected PAH compounds in the water.

[Clinical and pathologic features of melanocytic lesion of the central nervous system].

OBJECTIVE: To investigate the clinical and pathologic features of melanocytic lesion of the central nervous system. METHODS: We analyzed the clinical features, neuroimages, and operational and neuropathological findings of 2 patients of neurocutaneous melanosis and 4 patients of primary leptomeningeal melanoma. RESULTS: All the 6 patients had the common clinical features of intracranial hypertension and epilepsy. Brain CT and MRI showed abnormal signals. More melanin pigment nevi were found on the skin of the 2 patients subjected to neurocutaneous melanosis. The other 4 patients subjected to primary leptomeningeal melanoma had no melanin pigment nevus on the skin, but the brain section displayed positive meningeal melanoma. CONCLUSION: Intracranial hypertension and epilepsy are the main clinical manifestations of melanocytic lesion of the central nervous system, and cutaneous lesion and radiological findings are very important for the diagnosis.

[Genetic features of EEG abnormality in children with Tourette syndrome].

OBJECTIVE: To investigate the biogenetic significance of EEG abnormality in Children with Tourette syndrome (TS) and their parents. METHODS: EEG monitoring was carried out for 2 hours in 25 children with TS and their parents. RESULTS: The rate of EEG abnormality was significantly higher than the incidence of tic disorders in parents of TS children. The rate of abnormal EEG in parents of TS children with abnormal EEG was significantly higher than that in parents of TS children with normal EEG. EEG abnormality had no significant differences in parents of males and those of females. CONCLUSION: EEG examination further indicates that Tourette syndrome has an inherit able tendency.