Prediction and Understanding: Quantum Chemical Framework of Transition Metals Enclosed in a B12N12 Inorganic Nanocluster for Adsorption and Removal of DDT from the Environment.

Emission of harmful pollutants from different sources into the environment is a major problem nowadays. Organochlorine pesticides such as DDT (C14H9Cl5) are toxic, bio-accumulative, and regularly seen in water bodies, air, biota, and sediments. Various systems can be considered for minimizing the DDT (dichloro-diphenyl-trichloroethane) pollution. However, due to simplicity and acceptability, the adsorption method is the most popular method. Adsorption is gradually employed for the removal of both organic and inorganic pollutants found in soil and water. Thus, in this regard, efforts are being made to design inorganic nanoclusters (B12N12) encapsulated with late transition metals (Zn, Cu, Ni, Co, and Fe) for effective adsorption of DDT. In this context, detailed thermodynamics and quantum chemical study of all the designed systems have been carried out with the aid of density functional theory. The adsorption energy of DDT on metals cocooned in a nanocluster is found to be higher, and better adsorption energy values as compared to that of the pristine B12N12-DDT nanocluster have been reported. Further, analysis of the dipole moment, frontier molecular orbitals, molecular electrostatic potential plots, energy band gap, QNBO, and Fermi level suggested that the late-transition-metal-encapsulated inorganic B12N12 nanoclusters are efficient candidates for effective DDT adsorption. Lastly, the study of global descriptors of reactivity confirmed that the designed quantum mechanical systems are quite stable in nature with a good electrophilic index. Therefore, the recommendation has been made for these novel kinds of systems to deal with the development of DDT sensors.

Magnetic Solid-Phase Extraction of Dichlorodiphenyltrichloroethane and Its Metabolites from Environmental Water Samples Using Ionic Liquid Modified Magnetic Multiwalled Carbon Nanotube/Zeolitic Imidazolate Framework-8 as Sorbent.

As persistent organic pollutants, dichlorodiphenyltrichloroethanes (DDTs) and their metabolites pose considerable risks to human health and the environment. Therefore, monitoring DDTs in the environment is essential. Here, we developed a green, simple, and effective magnetic solid-phase extraction (MSPE) method coupled with gas chromatography tandem triple-quadrupole mass spectrometry to determine the DDT content of environmental water samples. A magnetic ionic liquid (IL) adsorbent was developed based on a modified magnetic multiwalled carbon nanotube/zeolitic imidazolate framework-8 (MM/ZIF-8/IL), synthesized by immobilizing the IL on the surface of MM/ZIF-8. We confirmed successful synthesis of MM/ZIF-8/IL by material characterization, and our results suggested that the MM/ZIF-8/IL had a high Brunauer-Emmett-Teller surface area (159.9 m2 g-1), good thermostability (<800 °C), and a high degree of superparamagnetism (52.9 emu g-1). Several experimental conditions affecting the MSPE efficiency were optimized. Under the best conditions, good detection linearity was achieved (0.5-500 µg L-1) with determination coefficients ranging from 0.9927 to 0.9971. The lower limits of detection (0.0016-0.0072 µg L-1) also had good precision, having an intraday relative standard deviation (RSD) ≤ 6.5% and an interday RSD ≤ 8.9%. Finally, we used the as-developed method to determine DDT levels in environmental water samples.

Evaluation of selected polychlorinated biphenyls (PCBs) congeners and dichlorodiphenyltrichloroethane (DDT) in fresh root and leafy vegetables using GC-MS.

Persistent organic pollutants (POPs) are dangerous and toxic pollutants that may cause adverse effects on human and animal health, including death. POPs such as polychlorinated biphenyls (PCBs) and pesticides are subtly released into the environment from industrial and agricultural use. Global circulation is due to their trans-boundary transport capacity, contingent on aerodynamic and hydrological properties. Plants have capacity to take-up POPs, and these bio-magnify along heterotrophic transfer pathways. In this study, levels of selected 6-PCB congeners and 3- DDTs in some leaf and root vegetables were investigated. Leaf and root vegetables were collected from different horticultural farms areas in Cape Town. The 6-PCBs and 3-DDTs were recovered from the samples using solid phase extraction(SPE), followed by GC-MS analysis. The ΣPCBs and ΣDDT (on-whole basis), were ranged: 90.9-234 ng/g and 38.9-66.1 ng/g respectively. The 3-PCBs and 6-DDTs levels were slightly higher in leaf vegetables compared to root vegetables. The detection of PCBs and DDTs in the vegetables suggest the probable use of PCBs containing pesticides. Although the observed concentrations were below the WHO maximum residue limits, consumption of such contaminated leaf and root vegetables portend a health risk.

Enhancement of mixture pollutant biodegradation efficiency using a bacterial consortium under static magnetic field.

One of the main challenges of bioremediation is to define efficient protocols with low environmental impact and high removal rates, such as static magnetic field (SMF). The aim of this study was to evaluate the effect of SMF exposure on the biodegradation rate of a mixture of pollutants using three bacterial strains which were isolated and identified from the Bizerte lagoon: Pseudomonas stutzeri LBR (KC157911), Cupriavidus metallidurans LBJ (KU659610) and Rhodococcus equi LBB (KU743870). To recognize the improvement role of SMF, the culture was submitted to a pre-treatment with SMF with an induction equal to 200 mT for 5 hours, after that the degradation experiment was followed with individual strains and with a consortium. Results showed an increase by 20% in the growth of the exposed bacterial population compared to controls, and 98% of biodegradation of DDT and 90% for BaP after 30 days of follow-up. This encouraging data opens new perspectives for a bioremediation bioprocess using SMF.

Effects of carrier on the transport and DDT removal performance of nano-zerovalent iron in packed sands.

The delivery of nano-zerovalent iron (nZVI) as a remediation agent to targeted areas in soil was studied using different carriers. Among water, surfactant solution, and surfactant foam, the nZVI transport and carrying abilities followed the order of surfactant foam > surfactant solution > water. The nZVI migration was also facilitated by increased soil particle size and high surfactant concentration. Batch experiments probed the remediation of dichlorodiphenyltrichloroethane (DDT)-contaminated sand under different conditions. Compared to surfactant solution, the use of foam as a carrier achieved much higher DDT removal efficiencies for both coarse (foam/solution: 99/69%) and fine (foam/solution: 60/26%) sands. Additionally, the DDT removal efficiency was strongly influenced by surfactant concentration: foams generated using 1 and 5 g L-1 sodium lauryl ether sulfate (SLES) solutions reached the respective efficiencies of 44% and 75% under identical experimental conditions. However, the nature of the surfactant did not significantly affect the total removal efficiency of DDT. Solubilization, increased sweep efficiency, and reduction by nZVI were identified as factors affecting the DDT removal efficiency, and all three of them were involved when foam-nZVI was used as the flushing fluid.

Bioturbation facilitates DDT sequestration by activated carbon against recontamination by sediment deposition.

We evaluated bioturbation as a facilitator for in situ treatment with a thin layer of activated carbon to treat dichlorodiphenyltrichloroethane (DDT)-contaminated sediment and contaminant influx by sediment deposition. Using the freshwater worm Lumbriculus variegatus as a bioturbator, microcosm time-series studies were conducted for 4 mo and monitored for DDT flux and porewater concentration profiles by polyethylene passive samplers. With bioturbators present, the thin-layer activated carbon amendment reduced DDT flux by >90% compared with the same simulated scenario without activated carbon amendment. In contrast, a clean sediment cap without activated carbon was ineffective in reducing flux when bioturbation was present. In simulated scenarios with contaminant influx through deposition of contaminated sediment, bioturbation facilitated in situ activated carbon treatment, reducing 4-mo DDT flux by 77% compared with the same scenario without bioturbation. Porewater concentration profiles and activated carbon dose profiles confirmed effective mixing of activated carbon particles down to 1-cm depth. A mass transfer model was developed to predict flux with consideration of bioturbation and sediment deposition processes. Predicted flux values were consistent with experimental results and confirm that bioturbation activity helps reduce DDT sediment-to-water fluxes in activated carbon-treated sediment with recontamination by contaminated sediment deposition. To our knowledge, this is the first study to combine experimental and modeling results showing how bioturbation enhances activated carbon amendment effectiveness against ongoing contaminant influx by sediment deposition. Environ Toxicol Chem 2018;37:2013-2021. © 2018 SETAC.

Biosurfactant-producing microorganism Pseudomonas sp. SB assists the phytoremediation of DDT-contaminated soil by two grass species.

Phytoremediation together with microorganisms may confer the advantages of both phytoremediation and microbial remediation of soils containing organic contaminants. In this system biosurfactants produced by Pseudomonas sp. SB may effectively help to increase the bioavailability of organic pollutants and thereby enhance their microbial degradation in soil. Plants may enhance the rhizosphere environment for microorganisms and thus promote the bioremediation of contaminants. In the present pot experiment study, dichlorodiphenyltrichloroethane (DDT) residues underwent an apparent decline after soil bioremediation compared with the original soil. The removal efficiency of fertilizer + tall fescue, fertilizer + tall fescue + Pseudomonas, fertilizer + perennial ryegrass, and fertilizer + perennial ryegrass + Pseudomonas treatments were 59.4, 65.6, 69.0, and 65.9%, respectively, and were generally higher than that in the fertilizer control (40.3%). Principal coordinates analysis (PCoA) verifies that plant species greatly affected the soil bacterial community irrespective of inoculation with Pseudomonas sp. SB. Furthermore, community composition analysis shows that Proteobacteria, Acidobacteria and Actinobacteria were the three dominant phyla in all groups. In particular, the relative abundance of Pseudomonas for fertilizer + tall fescue + Pseudomonas (0.25%) was significantly greater than fertilizer + tall fescue and this was related to the DDT removal efficiency.

The influence of small-scale interlayer heterogeneity on DDT removal efficiency for flushing technology.

With an aim to investigate the influence of small-scale interlayer heterogeneity on DDT removal efficiency, batch test including surfactant-stabilized foam flushing and solution flushing were carried out. Two man-made heterogeneous patterns consisting of coarse and fine quartz sand were designed to reveal the influencing mechanism. Moreover, the removal mechanism and the corresponding contribution by foam flushing were quantitatively studied. Compared with surfactant solution flushing, the DDT removal efficiency by surfactant-stabilized foam flushing increased by 9.47% and 11.28% under heterogeneous patterns 1 and 2, respectively. The DDT removal contributions of improving sweep efficiency for heterogeneous patterns 1 and 2 by foam flushing were 40.82% and 45.98%, and the contribution of dissolving capacity were 59.18% and 54.02%, respectively. The dissolving capacity of DDT played a major role in DDT removal efficiency by foam flushing under laboratory conditions. And the DDT removal contribution of significant improving sweep efficiency was higher than that of removal decline caused by weak solubilizing ability of foam film compared with solution flushing. The obtained results indicated that the difference of DDT removal efficiency by foam flushing was decreased under two different heterogeneous patterns with the increase of the contribution of improving foam flushing sweep efficiency. It suggested that foam flushing can reduce the disturbance from interlayer heterogeneity in remediating DDT contaminated heterogeneous medium.

Sequestration of HCHs and DDTs in sediments in Dongting Lake of China with multiwalled carbon nanotubes: implication for in situ sequestration.

Organochlorine pesticides (OCPs) in sediments could be released into water, posing great threats to human health and organisms. In this study, the treatment effectiveness of in situ sequestration of hexachlorocyclohexanes (HCHs) and dichlorodiphenyltrichloroethane (DDTs) in sediments was explored using multiwalled carbon nanotubes (MWCNTs) as adsorbents. Physicochemical tests (aqueous equilibrium concentrations, semipermeable membrane device (SPMD) uptake, and quiescent flux to overlying water) were conducted to evaluate the sequestration effectiveness of MWCNTs. Compared to the control, the MWCNT-treated sediments showed great reductions of HCHs and DDTs in aqueous equilibrium concentrations, SPMD uptake, and quiescent flux to overlying water. And the effects of dose of MWCNTs, diameter of MWCNTs, and contact time between MWCNTs and sediments on sequestration effectiveness were studied. Increased dose, decreased MWCNT diameter, and prolonged contact time resulted in a better sequestration effectiveness. The results indicated that the addition of MWCNTs to sediment could reduce the content of HCHs and DDTs released from sediments, reducing bioavailability of HCHs and DDTs and minimizing risks to ecosystem and human. MWCNTs have potential applications as adsorbents for in situ treatment of OCP-contaminated sediments.

Longitudinal study of pesticide residue levels in human milk from Western Australia during 12 months of lactation: Exposure assessment for infants.

The presence of pesticides in human milk (HM) is of great concern due to the potential health effects for the breastfed infant. To determine the relationships between HM pesticides and infant growth and development, a longitudinal study was conducted. HM samples (n = 99) from 16 mothers were collected at 2, 5, 9 and 12 months of lactation. A validated QuEChERS method and Gas chromatography-tandem mass spectrometry (GC-MS/MS) were used for the analysis of 88 pesticides in HM. Only p,p'-DDE, p,p'-DDT and ß-HCH were detected with a mean concentration (±SD) of 52.25 ± 49.88 ng/g fat, 27.67 ± 20.96 ng/g fat and 48.00 ± 22.46 ng/g fat respectively. The concentrations of the detected pesticides decreased significantly throughout the first year of lactation. No significant relationships between HM p,p'-DDE and infant growth outcomes: weight, length, head circumference and percentage fat mass were detected. The actual daily intake (ADI) of total DDTs in this cohort was 14-1000 times lower than the threshold reference and significantly lower than the estimated daily intake (EDI). Further, the ADI decreased significantly throughout the first 12 months of lactation.

Predicting the Relative Bioavailability of DDT and Its Metabolites in Historically Contaminated Soils Using a Tenax-Improved Physiologically Based Extraction Test (TI-PBET).

Due to their static nature, physiologically based in vitro assays often fail to provide sufficient sorption capacity for hydrophobic organic contaminants (HOCs). The addition of a sorption sink to in vitro intestinal solution has the potential to mimic dynamic intestinal uptake for HOCs, thereby increasing their desorption from soil. However, the effectiveness of sorption sinks for improving in vitro assays needs to be compared with in vivo data. In this study, Tenax was added as a sorption sink into the physiologically based extraction test (PBET), while DDT and its metabolites (DDTr) were investigated as typical HOCs. Tenax added at 0.01-0.2 g to the PBET intestinal solution sorbed ∼100% of DDTr in 6.3-19 min, indicating its ability as an effective sorption sink. DDTr bioaccessibility in six contaminated soils using Tenax-improved PBET (TI-PBET; 27-56%) was 3.4-22 fold greater than results using the PBET (1.2-15%). In vivo DDTr relative bioavailability (RBA) was measured using a mouse adipose model with values of 17.9-65.4%. The inclusion of Tenax into PBET improved the in vivo-in vitro correlation from r(2) = 0.36 (slope = 2.1 for PBET) to r(2) = 0.62 (slope = 1.2 for TI-PBET), illustrating that the inclusion of Tenax as a sorption sink improved the in vitro prediction of DDTr RBA in contaminated soils.

Adsorption of DDT and PCB by Nanomaterials from Residual Soil.

This paper presents the findings of a study on adsorption of dichlorodiphenythreechloroethen (DDT) and polychlorinated biphenyls (PCBs) on three nanomaterials including Multi walled Carbon Nanotube (MWNT), nano-clay and nano-alumina. DDT and PCBs are of significant concern due their high toxicity and long environmental half-lives. Experiments were conducted using batch adsorption procedures at different DDT and PCBs concentrations, from 10 to 60 mg/L. The amounts of MWNT, nano-clay and Nano-alumina used were 0.25%, 0.50%, 0.75%, 1%, 2% and 10%. The adsorption of PCBs solution onto the MWNT, nano-clay and nano-alumina was characterized by an initial rapid adsorption which eventually became constant within 22, 20, and 17 hours, respectively. The adsorption of DDT solution onto the MWNT, nano-clay and nano-alumina was also characterized by an initial rapid adsorption which gradually became constant within 22, 22 and 16 hours, respectively. Results of this study indicated that MWNT was a better adsorbent material compared to nano-clay and nano-alumina for both contaminants in this study. While at 10% of MWNT 88.9% and 77% of DDT and PCB were removed by MWNT, respectively. The effect of pH and temperature were also investigated.

Evaluation of a Fast and Simple Sample Preparation Method for Polybrominated Diphenyl Ether (PBDE) Flame Retardants and Dichlorodiphenyltrichloroethane (DDT) Pesticides in Fish for Analysis by ELISA Compared with GC-MS/MS.

A simple, fast, and cost-effective sample preparation method, previously developed and validated for the analysis of organic contaminants in fish using low-pressure gas chromatography-tandem mass spectrometry (LPGC-MS/MS), was evaluated for the analysis of polybrominated diphenyl ethers (PBDEs) and dichlorodiphenyltrichloroethane (DDT) pesticides using enzyme-linked immunosorbent assay (ELISA). The sample preparation technique was based on the quick, easy, cheap, rugged, effective, and safe (QuEChERS) approach with filter-vial dispersive solid phase extraction (d-SPE). Incurred PBDEs and DDTs were analyzed in three types of fish with 3-10% lipid content: Pacific croaker, salmon, and National Institute of Standards and Technology (NIST) Standard Reference Material 1947 (Lake Michigan fish tissue). LPGC-MS/MS and ELISA results were in agreement: 108-111 and 65-82% accuracy ELISA versus LPGC-MS/MS results for PBDEs and DDTs, respectively. Similar detection limits were achieved for ELISA and LPGC-MS/MS. Matrix effects (MEs) were significant (e.g., -60%) for PBDE measurement in ELISA, but not a factor in the case of DDT pesticides. This study demonstrated that the sample preparation method can be adopted for semiquantitative screening analysis of fish samples by commercial kits for PBDEs and DDTs.

Bioturbation delays attenuation of DDT by clean sediment cap but promotes sequestration by thin-layered activated carbon.

The effects of bioturbation on the performance of attenuation by sediment deposition and activated carbon to reduce risks from DDT-contaminated sediment were assessed for DDT sediment-water flux, biouptake, and passive sampler (PE) uptake in microcosm experiments with a freshwater worm, Lumbriculus variegatus. A thin-layer of clean sediment (0.5 cm) did not reduce the DDT flux when bioturbation was present, while a thin (0.3 cm) AC cap was still capable of reducing the DDT flux by 94%. Bioturbation promoted AC sequestration by reducing the 28-day DDT biouptake (66%) and DDT uptake into PE (>99%) compared to controls. Bioturbation further promoted AC-sediment contact by mixing AC particles into underlying sediment layers, reducing PE uptake (55%) in sediment compared to the AC cap without bioturbation. To account for the observed effects from bioturbation, a mass transfer model together with a biodynamic model were developed to simulate DDT flux and biouptake, respectively, and models confirmed experimental results. Both experimental measurements and modeling predictions imply that thin-layer activated carbon placement on sediment is effective in reducing the risks from contaminated sediments in the presence of bioturbation, while natural attenuation process by clean sediment deposition may be delayed by bioturbation.

A multisection passive sampler for measuring sediment porewater profile of dichlorodiphenyltrichloroethane and its metabolites.

In situ measurements of hydrophobic organic chemicals in sediment porewater, a central component in assessing the bioavailability and mobility of chemicals in sediment, have been scarce. Here, we introduce a multisection passive sampler with low-density polyethylene (LDPE) as the sorbent phase, which is appropriate for measuring vertical concentration profiles of chemicals in sediment porewater. This sampler is composed of a series of identical sampling cells insulated with seclusion rings. In each section, sorption of chemicals into LDPE is diffusion-controlled through the water layer separated from the sediment by a glass fiber filtration membrane and a porous stainless steel shield. Pilot laboratory testing indicated that the sampler can roughly determine the porewater concentrations of 1,1-dichloro-2,2-bis-(chlorophenyl)ethane (p,p'-DDD) and 1,1-dichloro-2,2-bis-(chlorophenyl)ethylene (p,p'-DDE), comparable to those yielded through centrifugation/liquid-liquid extraction, a conventional technique for sampling sediment porewater. Field deployment of the sampler was performed in an urbanized coastal region to measure the depth profiles of dichlorodiphenyltrichloroethane and its metabolites in sediment porewater. Sampling rate-calibrated and performance reference compound-calibrated concentrations were calculated, which were consistent with those obtained by the centrifugation/liquid-liquid extraction method. These results verified the utility of the sampler for measuring depth profiles of sediment porewater chemicals.

Impact of addition of amendments on the degradation of DDT and its residues partitioned on soil.

Market-grade DDT used for mosquito control and other purposes is a mixture of 4,4-DDT, 2,4-DDT and smaller amounts of 4,4-DDD, 2,4-DDD, 4,4-DDE and 4,4-DDMU. All above components (together known as DDTr) are strongly hydrophobic and hence are present in the environment predominantly in the soil/sediment phases. The persistence of DDTr and the feasibility of attenuation of DDTr concentration in soil matrix through addition of amendments is a subject of ongoing interest. The objective of this study was to compare the decline of soil-partitioned DDTr concentration through, (1) the natural attenuation process, (2) enhanced aerobic and anaerobic biodegradation processes involving addition of acclimatized seed and co-metabolites and (3) Nanoscale Zero Valent Iron (NZVI) addition. The extent of decline in soil DDTr concentration in control experiments, where biodegradation and photolysis were excluded, was around 10-15% in ∼100d. Extent of DDTr decline in natural attenuation experiments was 25-30% and 15-20% under aerobic and anaerobic conditions respectively. In enhanced biodegradation experiments, addition of acclimatized seed and/or co-metabolites did not enhance the extent of DDTr attenuation over and above the natural attenuation rates both in aerobic and anaerobic conditions. It thus appeared that biodegradation of DDTr adsorbed on soil was severely limited and controlled by desorption and consequent bioavailability of DDTr in the aqueous phase. In case of NZVI addition, the rate of DDTr degradation was much faster, with 40% decrease in DDTr concentration within 28h of NZVI addition. Here, the faster DDTr degradation may be through direct electron transfer between NZVI particles and DDTr molecules adsorbed on soil. Increase in the concentration of 4,4-DDD and 2,4-DDD during NZVI addition suggest that these compounds are either intermediate or end products of DDT degradation process.

[Optimizing remediation conditions of non-thermal plasma for DDTs heavily contaminated soil].

A series of experiments were carried out in a non-thermal reactor to remove DDTs in heavily contaminated soil by dielectric barrier discharge (DBD). The study aims to investigate the effects of soil properties (including soil particle size and soil water content) and equipment working parameters (e. g. the plasma power, the processing time and discharge atmosphere) on the removal of DDTs from soil. The results showed that DDTs in soil were significantly degraded by the non-thermal plasma produced by dielectric barrier discharge. Removal rate of DDTs increased with increasing processing time. The removal efficiency of DDTs ranged from 95.3% to 99.9% in 20 minutes. The optimum conditions were as follows: 1 kW of the plasma power, 20 minutes of processing time in air discharge atmosphere, 0-0.9 mm soil particle size and 4.5% -10.5% of soil moisture content. The results also showed that o,p'-DDE might be the intermediate dechlorination and dehydrogenation product of the o,p'-DDT after the oxidization.

Solid phase extraction with silicon dioxide microsphere adsorbents in combination with gas chromatography-electron capture detection for the determination of DDT and its metabolites in water samples.

The goal of the present study was to investigate the feasibility of silicon dioxide (SiO(2)) microspheres without special modification to enrich dichlorodiphenyltrichloroethane (DDT) and its main metabolites, p,p'-dichlorodiphenyl-2,2-dichloroethylene (p,p'-DDD) and p,p'-dichlorodiphenyldichloroethylene (DDE) in combination with gas chromatography-electron-capture detection. The experimental results indicated that an excellent linear relationship between the recoveries and the concentrations of DDT and its main metabolites was obtained in the range of 0.2-30 ng mL(-1) and the correlation coefficients were in the range of 99.96-99.99%. The detection limits based on the ratio of signal to the baseline noise (S/N = 3) were 2.2, 2.9, 3.8 and 4.1 ng L(-1) for p,p'-DDD, p,p'-DDT, o,p'-DDT, and p,p'-DDE, respectively. The precisions of the proposed method were all below 10% (n = 6). Four real water samples were utilized for validation of the proposed method, and satisfactory spiked recoveries in the range of 72.4-112.9% were achieved. These results demonstrated that the developed method was a simple, sensitive, and robust analytical method for the monitoring of pollutants in the environment.

[Biodegradation mechanism of DDT and chlorpyrifos using molecular simulation].

In order to explore the microscopic degradation mechanism of organic pesticides degrading enzymes, we used molecular docking method to investigate the binding modes of DDT to laccase and chlorpyrifos to organophosphorus hydrolase, and obtained the corresponding complex structures. According to the principle of minimum scoring, the results showed that the MolDock scores were -103.134 and -111.626, re-rank scores were -72.858 and -80.261, respectively. And we used LPC/CSU server search the interactions between organic pesticides and their degrading enzymes. Our results showed that hydrophobic interaction was the strongest contacts in DDT-laccase complex, and both hydrogen bonds and hydrophobic interactions were the strongest contacts when chlorpyrifos-organophosphorus hydrolase complex. The amino acid residues Tyr224 in laccase and Arg254 in organophosphorus hydrolase were detected to play significant roles in catalytic processes.

Elimination of persistent organic pollutants from fish oil with solid adsorbents.

Fish oils are one of the main sources of ω-3 fatty acids in animal and human diet. However, they can contain high concentrations of persistent organic pollutants due to their lipophilic properties. The aim of this study is the reduction of persistent organic pollutants in fish oil using silicon-based and carbon-based solid adsorbents. A wide screening study with different commercially available adsorbents was carried out, in order to determine their capacity of pollutant removal from fish oil. Moreover, adsorption conditions were evaluated and optimized with using an experimental design and adjustment of the experimental results to response surfaces, obtaining removals rates of more than 99% of PCDD/Fs, 81% of dioxin-like PCBs, 70% of HCB, 41% of DDTs, 16% of marker PCBs and 10% of PBDEs. Finally, fish oil fatty acids were analyzed before and after the treatment with solid adsorbents, confirming that it did not affect its nutritive properties.