The environmental risks of pharmaceuticals beyond traditional toxic effects: Chemical differences that can repel or entrap aquatic organisms.

The aim of the present study was to assess the risks of four different pharmaceutical active compounds (PhACs; diazepam, metformin, omeprazole and simvastatin). Acute and chronic toxicities were studied using the bacterium Aliivibrio fischeri and the microalgae Pseudokirchneriella subcapitata; while the repellency and attractiveness were assessed by avoidance tests with juvenile Cypirinus carpio using a multi-compartmented exposure system. Omeprazole was found to be an acutely toxic drug (EC: 0.

Acquiring an evolutionary perspective in marine ecotoxicology to tackle emerging concerns in a rapidly changing ocean.

Tens of thousands of anthropogenic chemicals and wastes enter the marine environment each year as a consequence of the ever-increasing anthropogenic activities and demographic growth of the human population, which is majorly concentrated along coastal areas. Marine ecotoxicology has had a crucial role in helping shed light on the fate of chemicals in the environment, and improving our understanding of how they can affect natural ecosystems. However, chemical contamination is not occurring in isolation, but rather against a rapidly changing environmental horizon.

Unveiling the effect of dietary essential oils supplementation in Sparus aurata gills and its efficiency against the infestation by Sparicotyle chrysophrii.

A microencapsulated feed additive composed by garlic, carvacrol and thymol essential oils (EOs) was evaluated regarding its protective effect in gills parasitized by Sparicotyle chrysophrii in Sparus aurata. A nutritional trial (65 days) followed by a cohabitation challenge with parasitized fish (39 days) were performed. Transcriptomic analysis by microarrays of gills of fish fed the EOs diet showed an up-regulation of genes related to biogenesis, vesicular transport and exocytosis, leukocyte-mediated immunity, oxidation-reduction and overall metabolism processes.

Bond reactivity indices approach analysis of the [2+2] cycloaddition of jatrophane skeleton diterpenoids from Euphorbia gaditana Coss to tetracyclic gaditanone.

The reaction mechanism of the intramolecular [2 + 2] cycloaddition from a jatrophane precursor to the gaditanane skeleton, an unprecedented 5/6/4/6-fused tetracyclic ring framework recently isolated from Euphorbia spp., was studied using the bond reactivity indices approach. Furthermore, six diterpenoids, including three undescribed jatrophanes isolated from E.

Identification of the Sesquiterpene Cyclase Involved in the Biosynthesis of (+)-4-Epi-eremophil-9-en-11-ol Derivatives Isolated from .

Cultivation of the phytopathogenic fungus using sublethal amounts of copper sulfate yielded a cryptic sesquiterpenoids family, which displayed the basic chemical structure of (+)-4-epi-eremophil-9-ene. The biosynthesis pathway was established, and the route involved the likely transformation of the diphosphate of farnesyl (FDP), to give a -fused eudesmane cation, through ()-hedycaryol, finally yielding the (+)-4-epi-eremophil-9-enol derivatives. An expression study of genes that code for the sesquiterpene cyclases (STC), including the recently reported gene present in the genome, was performed in order to establish the STC involved in this biosynthesis.

Fipronil and 2,4-D effects on tropical fish: Could avoidance response be explained by changes in swimming behavior and neurotransmission impairments?

Brazil is the largest producer of sugarcane, a crop largely dependent on chemical control for its maintenance. The insecticide fipronil and herbicide 2,4-D stand out among the most commonly used pesticides and, therefore, environmental consequences are a matter of concern. The present study aimed to investigate the toxicity mechanisms of Regent® 800 WG (a.

Synthesis of Degraded Limonoid Analogs as New Antibacterial Scaffolds against .

and methicillin-resistant (MRSA) have become serious infections in humans and ruminants. strains are showing rapid changes to develop resistance in traditional antibiotic-containing systems. In the continuous fierce fight against the emergent multi-drug resistant bacterial strains, straightforward and scalable synthetic procedures to produce new active molecules are in demand.

Discerning the thermal cyclotrimerizations of fluoro- and chloroacetylenes through ELF, NBO descriptors and QTAIM analysis: pseudodiradical character.

In this study the thermal cyclotrimerization reactions of fluoro- and chloroacetylenes involving regioselectively stepwise {2 + 2} and stepwise {4 + 2} cycloadditions were studied using the topological analysis of the electron localization function (ELF), the quantum theory of atoms in molecules (QTAIM) and natural bond orbital (NBO) analyses. These methodologies have shown that the electronic reorganization in the regioselectively stepwise {2 + 2} and stepwise {4 + 2} cycloadditions may be considered as {2n+2n} and {2π+2n} pseudodiradical process, respectively. Finally, the last phase of this thermal reaction can be understood as an electronic migration process under the pseudodiradical character in the thermal ring-opening reaction, with the subsequent formation of reaction products.

Repellency and mortality effects of sunscreens on the shrimp Palaemon varians: Toxicity dependent on exposure method.

Contamination by sunscreens has become a serious environmental problem due to the increasing use of these products in coastal regions. Their complex chemical composition supposes an input of different chemical compounds capable of producing toxic effects and repelling organisms. The aim of the current study was to experimentally check the repellency of three commercial sunscreens [A (lotion), B (gel) and C (milk spray)] by assessing the escape (displacement towards areas with lower sunscreen levels) of the estuarine shrimp Palaemon varians exposed (4 h) to a gradient (0-300 mg/L) of the sunscreens in a heterogeneous non-forced exposure scenario.

On Electronegativity, Hardness, and Reactivity Descriptors: A New Property-Oriented Basis Set.

In this study, various ways of calculating electronegativity are analyzed after a brief summary of the evolution of this concept. We point out that some commonly used basis sets to calculate this parameter, such as 6-311G(d), provide results with an extraordinarily high margin of error. Therefore, a correction to the 6-311G(d) basis set is proposed that leads to calculations of electronegativity and hardness with a quality similar to those obtained with much broader basis sets, such as Aug-cc-pVQZ and Aug-cc-pV5Z.

Presence of microplastics in water, sediments and fish species in an urban coastal environment of Fiji, a Pacific small island developing state.

Microplastics (MP) in the marine environment are widely reported. However, MP occurrence in some geographical areas such as from Small Island Developing States (SIDS) is missing. The main aim of this study was to assess MP levels in the urban coastal environment of Suva, the capital of the Republic of Fiji.

Stress under the sun: Effects of exposure to low concentrations of UV-filter 4- methylbenzylidene camphor (4-MBC) in a marine bivalve filter feeder, the Manila clam Ruditapes philippinarum.

UV filters are a class of emerging contaminants with an annual estimated production of 10,000 tons worldwide that continuously enter aquatic environments. Among UV filters, 4-methylbenzylidenecamphor (4-MBC) is an organic camphor derivative used in the cosmetic industry for its ability to protect the skin against UV, specifically UV B radiation. Individuals of the Japanese clam, Ruditapes philippinarum, were exposed to 4-MBC at environmentally relevant and slightly higher concentrations (nominal: 0, 1, 10, 100 μg L) using a semi-static exposure system over a 7-days period followed by a 3-days depuration period (total 10 days) where no 4-MBC was added to the tanks.

Software to obtain spatially localized functions from different radial functions.

We have developed an algorithm that enables simplified box orbital functions (SBO) to be obtained with optimized coefficients by fitting them to functions of many types. SBOs are a linear combination of radial functions useful in quantum chemistry calculations which can be spatially restricted (defined in [Formula: see text] interval, and zero for [Formula: see text]). The algorithm proposed makes it possible to obtain the optimal radius [Formula: see text] and the coefficients of the SBOs of any number of terms from the functions to be fitted, but also allows the user to define a particular radius r and calculate the coefficients of the combination of terms of the SBOs.

Remobilization of dissolved metals from a coastal mine tailing deposit driven by groundwater discharge and porewater exchange.

Mining impacts on coastal environments have been extensively studied around the world. However, the role of Submarine Groundwater Discharge (SGD) and Porewater Exchange (PEX) as pathways for pollutants from mining waste deposits into seawater has been largely overlooked. Portmán Bay is located in the Cartagena-La Unión Pb-Zn sulphur mining district in Murcia, SE of Spain.

Correlations between Fukui Indices and Reactivity Descriptors Based on Sanderson's Principle.

A previous study presented a very simple model mainly based on Sanderson's principle for estimating important reactivity descriptors, such as the local hardness and the local electrophilicity. In another study, a new way of calculating the Fukui function was obtained that resulted in a new operative formula for the function. We also obtained the second-order partial derivative of the electron density with regard to the number of electrons.

Warfarin-exposed zebrafish embryos resembles human warfarin embryopathy in a dose and developmental-time dependent manner - From molecular mechanisms to environmental concerns.

Warfarin is the most worldwide used anticoagulant drug and rodenticide. Since it crosses placental barrier it can induce warfarin embryopathy (WE), a fetal mortality in neonates characterized by skeletal deformities in addition to brain hemorrhages. Although the effects of warfarin exposure in aquatic off target species were already described, the particular molecular toxicological mechanisms during early development are still unclear.

Community profiling of the intestinal microbial community of juvenile Hammerhead Sharks (Sphyrna lewini) from the Rewa Delta, Fiji.

Fourteen juvenile scalloped hammerhead sharks (Sphyrna lewini; SHS) were captured between November and December 2014 in the Rewa Delta in Fiji, and assessed for intestinal microflora characterisation using 16S rRNA amplicon sequencing by Illumina Miseq. The microbial population revealed a fluctuating dominance between the Enterobacteriaceae and Vibrionaceae families, namely Citrobacter and Photobacterium spp. Other related marine operational taxonomic units were closely related to Afipia felis, Chloroflexus aggregans, Psychrobacter oceani, Pontibacter actiniarum and Shigella sonnei.

New advances in conceptual-DFT: an alternative way to calculate the Fukui function and dual descriptor.

An alternative way of calculating the Fukui function and the partial derivative of second order of the electronic density with respect to the number of electrons N is presented, the new formulas agree with the usual ones but only in cases without degeneracy. The new operative formulas are more general than the previous ones and are the right ones for those problematic cases where one or both of the frontier molecular orbitals are degenerate. Finally, we present a new way of applying the finite difference approximation that leads to more realistic results than the usual formulas.

Feed and immersion challenges with lymphocystis disease virus (LCDV) reveals specific mechanisms for horizontal transmission and immune response in senegalese sole post-larvae.

The horizontal transmission of lymphocystis disease virus (LCDV) through contaminated water and feed (using artemia as vehicle) and the associated immune gene expression profiles in Senegalese sole post-larvae were investigated. All specimens analyzed were positive for LCDV DNA detection at 1-day post-challenge (1 dpc) with the highest viral levels in specimens infected through the immersion route. However, the percentage of LCDV-positive animals and number of viral DNA copies dropped progressively at 2 and 7 dpc.

The organophosphate pesticide -OP- malathion inducing thyroidal disruptions and failures in the metamorphosis of the Senegalese sole, Solea senegalensis.

Background: Organophosphate pesticides-OP-, like malathion, can alter the normal functioning of neuro-endocrine systems (e.g., hypothalamus-pituitary-thyroid-HPT- axis), and to interfere on the thyroidal homeostasis.

Effects of the isoflavone daidzein in Senegalese sole, Solea senegalensis: Modulation of the oestrogen receptor-β, apoptosis and enzymatic signalling pathways.

Phytochemicals are widely present in the aquatic environment and they are derived from many anthropogenic activities. The isoflavone daidzein is a natural compound that is found in the soya products used as habitual constituents of aquafeeds. Nevertheless, this isoflavone possesses oestrogenic and apoptotic properties.

Effect of increased rearing temperature on digestive function in cobia early juvenile.

The present study is focused to elucidate the main characteristics of the digestive function of this carnivorous fast-growing fish living at high temperatures. With this aim, we have examined the effects of an increased temperature from 30 to 34 °C on the daily pattern of gastrointestinal pH, enzymatic proteolytic digestive activity and the feed transit time in early juveniles of cobia (Rachycentron canadum), a species living in tropical and subtropical waters with an increasing aquaculture production. Fish were fed two meals a day.

Massive coastal tourism influx to the Mediterranean Sea: The environmental risk of sunscreens.

The Mediterranean region is, by far, the leading tourism destination in the world, receiving more than 330 million tourists in 2016. This tourism is undertaken mostly for seaside holidays, and during the summer season concentrates between 46% and 69% of the total international arrivals; this is equivalent to a density of 2.9 tourists per meter of Mediterranean coast, or double this number taking into account the local/permanent population in addition.