Structural analogues of bisphenol A (BPA) have become widely used as alternatives in BPA-free products. Most toxicological investigations have focused on the estrogenic activities of these analogues, which have been considered as potential environmental estrogens. However, recent studies revealed that certain BPA analogues could dramatically inhibit the proliferation of breast cancer cells, and exhibited strong anti-estrogenic effects compared with the antagonist 4-hydroxytamoxifen (OHT). Thus, we adopted computational models combining molecular dynamics simulations and binding free energy calculations to explore the underlying molecular basis of BPA analogues binding to estrogen receptor α (ERα). We also evaluated ligand-induced structural rearrangements of ERα at the atomic level. Conformational analyses showed that induced-fit H-bonding recognition by Thr347 was an important factor distinguishing antagonist from agonist BPA analogues. Moreover, antagonists of BPA analogues could indirectly induce the structural reposition of key helix 12 and produce an antagonistic conformation of ERα. Compared with OHT, the binding affinity of BPA analogues is stronger for antagonists than agonists. Taken together, we therefore propose computational indicators for screening of anti-estrogenic activities of BPA analogues, which may be beneficial for predicting the estrogenic or anti-estrogenic effects of BPA alternatives.

Parabens, broad-spectrum antimicrobial preservatives widely used in various consumer products and food, are suspected to be linked with several adverse health effects in humans, especially newborn babies, infants, and young children. While human exposure to parabens has been frequently reported by measuring the concentration of parabens in urine, similar measurements in breast milk have rarely been made. To determine paraben concentrations in breast milk and possible sources of exposure, four major parabens, including methylparaben (MP), ethylparaben (EP), propylparaben (PP), and butylparaben (BP) were measured in breast milk samples collected from 260 lactating women in South Korea. Demographic, socioeconomic, and behavioral factors associated with the presence of parabens in breast milk were determined. EP concentrations were detected at the highest levels in breast milk samples, followed by MP, PP, and BP. Pre-pregnancy BMI, parity, use of basic skin care products, use of cosmetics, canned beverage, and type of milk consumption were associated with higher frequencies of paraben detection. In addition, type of milk, parity, and drinking status were significantly associated with the concentration of EP. Multiple regression analyses showed that colostrum and transitional milk samples had higher levels of EP than mature milk samples. The estimated daily intake of parabens in infants via breastfeeding appears to be negligible when compared to the acceptable daily intake values set forth by the European Food Safety Authority (EFSA); however, considering the vulnerability of breastfed infants and ubiquitous sources of exposure from daily use of household and personal toiletries, efforts to identify sources and mitigate exposure are warranted.

The process of embalming human remains as part of the funeral home industry, entails replacing blood with embalming fluid. Typically the unused/excess fluids are disposed of directly to the sewershed or septic system. The presence of select contaminants in sewer discharges from 8 funeral homes (facilities) in York Region, Ontario during active embalming processes was studied. A wide range of contaminants including embalming fluids (formaldehyde and triclosan); metals, conventional parameters, persistent organic pollutants (polycyclic aromatic hydrocarbons, pesticides, and polychlorinated byphenyls), nonyl phenols and active pharmaceutical ingredients (APIs) were measured in the final embalming effluent and compared to regulatory sewer limits where available. Two main constituents of embalming fluids—formaldehyde and triclosan—were detected at maximum concentrations of 561,000 μg/L and 505 μg/L respectively. Other persistent organic pollutants detected in embalming effluent included banned pesticides lindane (83 ng/L) and metabolites of DDT (DDE; 2,300 ng/L). Elevated APIs found in over-the-counter drugs and products were also frequently detected at elevated concentrations (oxybenzone, hydrocortisone, lidocaine, naproxen, ibuprofen, ciprofloxacin and DEET). Most contaminants did not exceed regulatory sewer limits where available, however others including biochemical oxygen demand (cBOD5) and conventional parameters were consistently above regulatory limits. Large amounts of formaldehyde and triclosan may pose a risk to receiving sewersheds and receiving sewage treatment plants due to their antimicrobial activities.

This study examined the spatial and temporal variations of severe particulate pollution days (SPPDs) in China by using observed PM₂.₅ concentrations during April 2013 to February 2018 from the Ministry of Environmental Protection of China. SPPDs were defined as those with observed daily mean PM₂.₅ concentrations larger than 150 μg m⁻³. Observations showed that northern China had the highest number of SPPDs during the studied period. Since 2015, the number of SPPDs in northwestern China is comparable to or even higher than that observed in Beijing-Tianjin-Hebei (BTH). The highest numbers of SPPDs observed within BTH and the Yangtze River Delta (YRD) were 122 (33), 95 (17), 57 (15), 78 (18), and 31 (25) days in 2013, 2014, 2015, 2016, and 2017, respectively, indicating a general decreasing trend as a result of emission reduction measures. SPPDs occurred mainly from November to February in BTH and in December and January in the YRD. The major circulation patterns associated with large-scale SPPDs were analyzed by using principal component analysis. Five typical synoptic weather patterns were identified for BTH. The most dominant weather type (a cold high centered over the Xinjiang and Mongolian regions) for BTH was also responsible for most of the SPPDs in the YRD. These results have important implications for emission control strategies during SPPDs. Emission control measures can be applied once the dominant circulation patterns have been predicted.

Particulate matter (PM) deposited on canopy surfaces could be washed off and carried in throughfall to the ground. This would help plants recapture airborne PM on their canopy surfaces and then develop a PM purification capacity. Sixteen commonly greening plant species in north China (including 13 arbor species and 3 shrub species) were selected to investigate the washing process of plant-deposited PM during precipitation events. We measured the PM wash-off mass in throughfall under canopies of 16 plant species and in atmospheric precipitation during 14 precipitation events through field positioning experiments in 2015, compared the seasonal changes and species differences in PM wash-off mass, and discussed the predominant factors resulting in the variation. The results showed that plant-deposited PM was largely washed off by precipitation. The average wash-off mass of total suspended particulate (TSP) in throughfall was 1.3 times higher than that in precipitation, at 18.3 ± 0.7 kg hm−2 and 7.9 ± 0.9 kg hm−2, respectively. There were significant seasonal differences in TSP wash-off mass. The value was higher in summer at 22.3 ± 1.0 kg hm−2, followed by that of winter (10.8 ± 0.6 kg hm−2) and spring (8.9 ± 1.0 kg hm−2). TSP wash-off mass in throughfall greatly varied among plant species (F = 9.542, n = 627, p < 0.001). Of the 16 selected species, Platanus acerifolia (38.0 ± 5.8 kg hm−2) showed the largest difference from that of Liriodendron chinese (8.9 ± 0.6 kg hm−2) (n = 80, p < 0.001). PM wash-off mass of different particle sizes in throughfall increased with the increase of event-based precipitation. This study enhanced the quantitative understanding of plant-deposited PM washed-off by natural precipitation among plant species and seasons. The results could provide significant guidelines for the selection and allocation of plant species to improve the PM retention capacity of urban greening plants.

The analysis of lipid disruption in invertebrates is limited by our poor knowledge of their lipidomes and of the associated metabolic pathways. For example, the mechanism by which exposure of the crustacean Daphnia magna to tributyltin, juvenoids, or bisphenol A increase the accumulation of storage lipids into lipid droplets is largely unknown/presently unclear. Here we analyze transcriptome changes subsequent to this lipid accumulation effect induced by either the pesticide pyriproxyfen (a juvenoid agonist), the plasticizer bisphenol A, or the antifouling agent tributyltin. Changes in the whole transcriptome were assessed after 8 and 24 h of exposure, the period showing the greatest variation in storage lipid accumulation. The three compounds affected similarly to a total of 1388 genes (965 overexpressed and 423 underexpressed transcripts), but only after 24 h of exposure. In addition, 225 transcripts became up-regulated in samples exposed to tributyltin for both 8 h and 24 h. Using D. melanogaster functional annotation, we determined that upregulated genes were enriched in members of KEGG modules implicated in fatty acid, glycerophospholipid, and glycerolipid metabolic pathways, as well as in genes related to membrane constituents and to chitin and cuticle metabolic pathways. Conversely, down-regulated genes appeared mainly related to visual perception and to oocyte development signaling pathways. Many tributyltin specifically upregulated genes were related to neuro-active ligand receptor interaction signaling pathways. These changes were consistent with the phetotypic effects reported in this and in previous studies that exposure of D. magna to the tested compounds increased lipid accumulation and reduced egg quantity and quality.

Ingestion of silver nanoparticles (AgNPs) is inevitable linked to their widespread use in food, medicines and other consumer products. However, their effects on human microbiota at non-lethal concentrations remain poorly understood.In this study, the interactions among 1 μg mL−1 AgNPs, the intestinal microbiota, and the probiotic Bacillus subtilis (BS) were tested using in-vitro batch fermentation models inoculated with human fecal matter.Results from metagenomic investigations revealed that the core bacterial community was not affected by the exposure of AgNPs and BS at the later stage of fermentation, while the proportions of rare species changed drastically with the treatments. Furthermore, shifts in the Firmicutes/Bacteriodetes (F/B) ratios were observed after 24 h with an increase in the relative abundance of Firmicutes species and a decrease in Bacteroidetes in all fermentation cultures. The co-exposure to AgNPs and BS led to the lowest F/B ratio.Fluorescent in-situ hybridization analyses indicated that non-lethal concentration of AgNPs negatively affected the relative percentage of Faecalibacterium prausnitzii and Clostridium coccoides/Eubacterium rectales taxa in the fermentation cultures after 24 h. However, exposure to single and combined treatments of AgNPs and BS did not change the overall diversity of the fecal microflora.Functional differences in cell motility, translation, transport, and xenobiotics degradation occurred in AgNPs-treated fermentation cultures but not in AgNPs+BS-treated samples.Compared to the control samples, treated fecal cultures showed no significant statistical differences in terms of short-chain fatty acids profiles, cytotoxic and genotoxic effects on Caco-2 cell monolayers.Overall, AgNPs did not affect the composition and diversity of the core fecal microflora and its metabolic and toxic profiles. This work indicated a chemopreventive role of probiotic on fecal microflora against AgNPs, which were shown by the decrease of F/B ratio and the unaltered state of some key metabolic pathways.

Aerosol black carbon (BC) is the second strongest contributor to global warming, after CO₂, and it is linked to many adverse health effects. A sampling campaign of 15 months was carried out in León (Spain) in order to evaluate the scavenging of BC with an ensemble aethalometer-disdrometer. The aethalometer provides the concentration of equivalent black carbon (eBC), and the disdrometer, the raindrop size distribution. A total of seventy-five rain events were studied and in 73% of them there was an effective (eBCᵢₙᵢₜᵢₐₗ > eBCfᵢₙₐₗ) scavenging, with a mean decrease of 48 ± 37% in long rain events (>8 h) and 39 ± 38% in short rain events. The scavenging of BC is strongly related to its source. Thus, the scavenging coefficient (SC) mean value of the BC from fossil fuel (eBCff) for short and long rain events was 5.1 10⁻⁵ and 1.3 10⁻⁵ s⁻¹, respectively. For the BC from biomass burning (eBCbb), the SC values were 1.6 10⁻⁴ and 2.8 10⁻⁵ s⁻¹ in short and long events, respectively. There was a significant positive correlation between the SC and the number of drops with diameters between 0.375 and 2.5 mm. Rain scavenging of eBC was analyzed depending on the air mass origin obtaining an effective scavenging for air masses from Atlantic, Arctic and Africa. A linear model (R² = 0.72) was built to estimate the ΔeBC values with variables from an aethalometer, a disdrometer and a weather station: eBC concentration before rain, swept volume and precipitation accumulated. A Kolmogorov-Smirnov statistical test confirmed the goodness of fit of the model to the measured data.

Cigarette smoke is an important indoor air pollutant which has deleterious effects on human health. Continued daily exposure to cigarette smoke has been attributed to the risk factor of ocular surface diseases. However, the mechanisms underlying the ocular surface damage are not fully elucidated. In this study, exposure to cigarette smoke extract (CSE) induced a dose- and time-dependent cytotoxicity in human corneal epithelial (HCE) cells, supported by the observation of reduced cell viability, increased apoptotic cells, elevated intracellular oxidative stress and loss of mitochondrial transmembrane potential. In addition, CSE exposure led to the impairment of proteostasis and autophagy, which resulted in the accumulation of ubiquitinated proteins as aggregates in peri-nuclear spaces. Furthermore, the autophagy inducer, cysteamine was shown to attenuate the CSE induced cell damage, oxidative stress and mitochondrial dysfunction in HCE cells. Moreover, cysteamine inhibited the formation of ubiquitin-positive aggregates around the peri-nuclear region, through regulating the autophagic activity of HCE cells. Similar to in vitro experiments, cigarette smoke induced proteostasis and autophagy impairment in corneal epithelial cells could be rescued by cysteamine in a cigarette smoke-exposed murine model. Therefore, this study may provide first evidence that dysfunction of autophagy contributes to the pathogenesis of ocular surface diseases associated with cigarette smoke exposure. Besides, it also suggests the potential therapeutic value of cysteamine in the prevention and treatment of cigarette smoke induced ocular surface injury.CSE induces cytotoxicity and accumulation of ubiquitinated proteins in HCE cells due to impairment of proteostasis and autophagy, which can be rescued by cysteamine.

There is still no consensus over the specific effects of metal-based nanoparticles when compared with the conventional metal salts. Here, the accumulation and toxicity of ZnO-NPs and ZnCl2 in Enchytraeus crypticus over time (1–14 d) were investigated using a sand-solution exposure medium and applying a toxicokinetics and toxicodynamics approach. For both Zn forms, body Zn concentration in the organisms was dependent on both the exposure concentration and exposure time, with equilibrium being reached after 7–14 days of exposure. Generally, the uptake and elimination rate constants (Ku and Ke1) were smaller for ZnO-NPs (5.74–12.6 mg kg−1d−1 and 0.17–0.39 d−1) than for ZnCl2 (8.32–40.1 mg kg−1d−1 and 0.31–2.05 d−1), suggesting that ionic Zn was more accessible for E. crypticus than nanoparticulate Zn. Based on external exposure concentrations, LC50s for ZnO-NPs and ZnCl2 decreased with time from 123 to 67 Zn mg L−1 and from 86 to 62 Zn mg L−1, reaching an almost similar ultimate value within 14 d. LC50s based on body Zn concentrations were almost constant over time (except for 1 d) for both ZnO-NPs and ZnCl2, with overall LC50body of Zn being 1720 and 1306 mg kg−1 dry body weight, respectively. Body Zn concentration, which considers all available pathways, was a good predictor of dynamic toxicity of ZnCl2, but not for ZnO-NPs. This may be attributed to the specific internal distribution and detoxification mechanisms of ZnO-NPs. The particles from ZnO-NPs dominated the accumulation (>75%) and toxicity (∼100%). Our results suggest that dynamic aspects should be taken into account when assessing and comparing NPs and metals uptake and consequent patterns of toxicity.