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.

Dairy cattle of different ages experience different living conditions and varied frequency of antibiotic administration that likely influence the distribution of microbiome and resistome in ways that reflect different risks of microbial transmission. To assess the degree of variance in these distributions, fecal and soil samples were collected from six distinct housing areas on commercial dairy farms (n = 7) in Washington State. 16S rRNA gene sequencing indicated that the microbiota differed between different on-farm locations in feces and soil, and in both cases, the microbiota of dairy calves was often distinct from others (P < 0.05). Thirty-two specific antibiotic resistance genes (ARGs) were widely distributed on dairies, of which several clinically relevant ARGs (including cfr, cfrB, and optrA) were identified for the first time at U.S. dairies. Overall, ARGs were observed more frequently in feces and soil from dairy calves and heifers than from hospital, fresh, lactation and dry pens. Droplet-digital PCR demonstrated that the absolute abundance of floR varied greatly across housing areas and this gene was enriched the most in calves and heifers. Furthermore, in an extended analysis with 14 dairies, environmental soils in calf pens had the most antibiotic-resistant Escherichia coli followed by heifer and hospital pens. All soil E. coli isolates (n = 1,905) are resistant to at least 4 different antibiotics, and the PFGE analysis indicated that florfenicol-resistant E. coli is probably shared across geographically-separated farms. This study identified a discrete but predictable distribution of antibiotic resistance genes and organisms, which is important for designing mitigation for higher risk areas on dairy farms.

Increasing attention has been attracted in developing new technologies to remove chlorofene (CF) and dichlorofene (DCF), which were active agents in antimicrobials for general cleaning and disinfecting. This study investigated the significant influences of bicarbonate (HCO3−) on the degradation of CF and DCF in the Cu(II)-mediated Fenton-like system Cu2+/H2O2. Our results indicate that HCO3− may play a dual role to act 1) as a ligand to stabilize Cu(II), forming soluble [CuII(HCO3−)(S)]+ species to catalyze H2O2 producing hydroxyl radical (OH) and superoxide ion (O2−) and 2) as a OH scavenger. Furthermore, the reaction kinetics, mechanisms, and intermediates of CF and DCF were assessed. The apparent rate constants of CF and DCF were enhanced by a factor of 8.5 and 5.5, respectively, in the presence of HCO3− at the optimized concentration of 4 mM. Based on the intermediate identification and frontier electron densities (FEDs) calculations, the associated reaction pathways were tentatively proposed, including C–C scission, single or multiple hydroxylation, and coupling reaction. In addition, significant reduction in the aquatic toxicity of CF and DCF was observed after treatment with Cu2+/H2O2–HCO3- system, evaluated by Ecological Structure Activity Relationships (ECOSAR) program. These findings provide new insights into Cu(II)-mediated reactions to better understand the environmental fate of organic contaminants in carbonate-rich waters.

Gut microbial communities constitute a compartment of crucial importance in regulation of homeostasis of multiple host physiological functions as well as in resistance towards environmental pollutants. Many chemical contaminants were shown to constitute a major threat for gut bacteria. Changes in gut microbiome could lead to alteration of host health. The access to high-throughput sequencing platforms permitted a great expansion of this discipline in human health while data from ecotoxicological studies are scarce and particularly those related to aquatic pollution. The main purpose of this review is to summarize recent body of literature providing data obtained from microbial community surveys using high-throughput 16S rRNA sequencing technology applied to aquatic ecotoxicity. Effects of pesticides, PCBs, PBDEs, heavy metals, nanoparticles, PPCPs, microplastics and endocrine disruptors on gut microbial communities are presented and discussed. We pointed out difficulties and limits provided by actual methodologies. We also proposed ways to improve understanding of links between changes in gut bacterial communities and host fitness loss, along with further applications for this emerging discipline.

Microorganisms are ubiquitous in the atmosphere, where they can disperse for a long distance. However, it remains poorly understood how these airborne microorganisms vary and which factors influence the microbial distribution in different anthropogenic activity regions. To explore the regional differences of bacteria and fungi in airborne particles, PM₂.₅ and PM₁₀ samples were collected in the urban and rural areas of Hangzhou. The bacterial and fungal communities in the urban atmosphere was more similar to each other than those in the rural atmosphere. Analyses conducted by the concentration weighted trajectory model demonstrated that the local environment contributed more to the similarity of airborne bacteria and fungi compared with the atmospheric transport. The concentrations of local air pollutants (PM₂.₅, PM₁₀, NO₂, SO₂ and CO) were positively correlated with the similarity of the bacterial and fungal communities. Additionally, the concentrations of these air pollutants in the urban site were about 1.5 times than those in the rural site. This implicated that anthropogenic activity, which is the essential cause of air pollutants, influenced the similarity of airborne bacteria and fungi in the urban area. This work ascertains the outdoor bacterial and fungal distribution in the urban and the rural atmosphere and provides a prospective model for studying the contributing factors of airborne bacteria and fungi.

Roxarsone (3-nitro-4-hydroxyphenylarsonic acid, ROX) is an arsenic-containing compound widely used as a feed additive in poultry industries. ROX excreted in chicken manure can be transformed by microbes to different arsenic species in the environment. To date, most of the studies on microbial transformation of ROX have focused on anaerobic microorganisms. Here, we isolated a pure cultured aerobic ROX-transforming bacterial strain, CZ-1, from an arsenic-contaminated paddy soil. On the basis of 16S rRNA gene sequence, strain CZ-1 was classified as a member of the genus Enterobacter. During ROX biotransformation by strain CZ-1, five metabolites including arsenate (As[V]), arsenite (As[III]), N-acetyl-4-hydroxy-m-arsanilic acid (N-AHPAA), 3-amino-4-hydroxyphenylarsonic acid (3-AHPAA) and a novel sulfur-containing arsenic species (AsC₉H₁₃N₂O₆S) were detected and identified based on high-performance liquid chromatography-inductively coupled plasma mass spectrometry (HPLC-ICP-MS), HPLC-ICP-MS/electrospray ionization mass spectrometry (ESI-MS) and HPLC-electrospray ionization hybrid quadrupole time-of-flight mass spectrometry (ESI-qTOF-MS) analyses. N-AHPAA and 3-AHPAA were the main products, and 3-AHPAA could also be transformed to N-AHPAA. Based on the results, we propose a novel ROX biotransformation pathway by Enterobacter. sp CZ-1, in which the nitro group of ROX is first reduced to amino group (3-AHPAA) and then acetylated to N-AHPAA.

Application of biochar in the field has received considerable attention in recent years, but there is still little known about the fate and transport of biochar colloids (BCs) in the subsurface. Natural organic matter (NOM), which mainly consists of humic substance (HS) and proteins, is ubiquitous in the natural environment and its dissolved fraction is active and mobile. In this study, the transport of BCs in saturated porous media has been examined in the presence of two HS (humic and fulvic acids) and two proteins. Bull serum albumin (BSA) and Cytochrome c (Cyt) were selected to present the negatively and positively charged protein, respectively. At low and high salt concentration and different pH conditions, the transport of BCs was strongly promoted by HS. HS significantly increased the mobility of BCs in porous media under both low and high salt conditions due to the enhanced electrostatic repulsion and modification of surface roughness and charge heterogeneity. While BC mobility in porous media was suppressed by both BSA and Cyt in the low salt solution, the presence of BSA largely promoted and Cyt slightly enhanced the transport of BCs in high salt solutions. BSA and Cyt adsorption onto BC surface decreased the negative charge of BC and resulted in a less repulsive interaction in low salt solutions. In high salt solutions, the adsorbed BSA layers disaggregated BCs and reduced the strength of the interaction between BC and the sand. Adsorbed Cyt on BCs caused more attractive patches between BC and sand surface, and greater retention than BSA.

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 quality and availability of water has become a pressing issue worldwide, being particularly important in semi-arid regions, where climate change has aggravated the problem. The use of anthropogenic chemicals, classified as emerging pollutants, adds to the problem representing a treat, since they are not regulated and have a potential impact on human and environmental health. This pressing problem has not been studied widely in complex environments like the one we present here. Distribution and seasonal variability of fecal sterols, alkylphenols, pesticides (emerging pollutants) and nutrients were determined in 35 wells used for agriculture and human consumption in the Valley of Maneadero, located in the semi-arid region of Baja California, Mexico. The presence of the tested pollutants in the saline aquifer was heterogeneous, showing important differences in concentration and distribution. Wells destined for household use showed the highest variability. In these wells, anthropogenic fecal sterols were detected and, alkylphenols, such as octyphenol and nonylphenol had maximum concentrations (2.7 ng/mL). In agriculture and urban wells, we identified DDT and organochlorine pesticides, as well as myclobutanil, which is considered a modern pesticide. Nitrates were identified in concentrations above international standards, mainly during the dry season, in both the agricultural and urban areas. As emerging pollutants represent a negative effect on environmental and human health, this is the first paper showing the importance of measuring this type of pollutant in agricultural/semi-urban areas, especially in aquifers that have been overexploited and communities that have relied on the use of septic tanks for decades.

Bioelectrochemical systems (BESs) have been widely investigated for recalcitrant waste treatment mainly because of their waste removal effectiveness. Electroactive microbes (EMs) have long been thought to contribute to the high effectiveness by interacting with electrodes via electron chains. However, this work demonstrated the dispensable role of EMs for enhanced recalcitrant contamination degradation in BESs. We revealed enhanced p-fluoronitrobenzene (p-FNB) degradation in a BES by observing a defluorination efficiency that was three times higher than that in biodegradation or electrochemical processes. Such an improvement was achieved by the collaborative roles of electrode biofilms and planktonic microbes, as their individual contributions to p-FNB degradation were found to be similarly stimulated by electricity. However, no bioelectrochemical activity was found in either the electrode biofilms or the planktonic microbes during stimulated p-FNB degradation; because no biocatalytically reductive or oxidative turnovers were observed on cyclic voltammetry curves. The non-involvement of EMs was further proven by the similar microbial community evolution for biofilms and planktonic microbes. In summary, we proposed a mechanism for indirect electrical stimulation of microbial metabolism by electrochemically generating the active mediator p-fluoroaniline (p-FA) and further degradation by a sequential combination of electrochemical p-FNB reduction and biological p-FA oxidation by non-EMs.