Abstract  Puberty disturbances are a serious global issue, which is nested in the worldwide trend of earlier pubertal onset in females. The putative role of endocrine disrupters (ED) has been investigated mainly concerning peripheral precocious puberty in females; however, some data suggests that also male gynecomastia, female central precocious puberty, and delayed puberty should deserve attention.

Epidemiological studies on ED support the involvement of specific widespread pollutants in either precocious [phthalates, dichlorodiphenyltrichloroethane (DDT)] or delayed [polychlorinated biphenyls (PCBs), lead] puberty; more recent evidence points out also dietary agents (mycotoxins, phytoestrogens). Further human studies should focus about multiple exposures and possible additive effects, as well as on other factors that may interact with or potentiate ED action, such as lifestyle, body composition, nutrient intake, and ethnicity.

Toxicological studies are essential to respond to such research needs as etiologic research on environmentally relevant ED levels and different effects at critical developmental windows. Nevertheless, current toxicological studies lack a robust database to define an array of endpoints associated with specific outcomes and modes of action; moreover, a reliable in vitro test or battery does not exist to screen chemicals potentially affecting puberty. The two experimental schemes adopted till now include: a "programming" scheme, where exposure is mediated by the dam, either in utero or during lactation, and a "direct exposure" scheme, dealing with weaned, immature animals. The two schemes are not mutually exclusive as they represent different susceptibility windows. Some established modes of action may be already associated with outcomes, e.g., ED with estrogenic effects tend to delay male and accelerate female puberty, with long-term histological effects in target tissues. Nevertheless, the spectrum of ED modes of action is going to include new mechanisms and targets, such as kisspeptins and N-methyl-D-aspartate receptors. Whereas for some chemicals the available data might be sufficient to trigger precautionary measures, a sound risk analysis needs an interdisciplinary integration between human medicine and experimental toxicology.

Abstract  Among endocrine-disrupting chemicals, phthalates are an important concern because of their wide-spread exposure in humans and environmental contamination. Even though the use of some phthalates has been restricted for toys, some plastics, and food contact materials, exposure to the mixture of these contaminants at very low concentrations in various matrices are still being reported. In the current research, the effects of the mixture of some phthalates were studied. Di-n-butyl phthalate (DBP), n-butyl benzyl phthalate (BBP), di-2-ethylhexyl phthalate (DEHP), diisononyl phthalate (DiNP), di-n-octyl phthalate (DNOP), and diisodecyl phthalate (DiDP) were tested on two colorectal adenocarcinoma cell lines; DLD-1 and HT29 were studied as described before. Cells were treated with increasing log concentrations (0.33 ppt to 33.33 ppb) of the phthalate mixture; cell viability/proliferation was measured by MTT and staining with neutral red and crystal violet; lactate dehydrogenase (LDH) activity was measured following 24-h exposure. Cell viability/proliferation increased from phthalate treatment at concentrations less than 33.33 ppt. The phthalate mixture induced increases in HT29 proliferation of 10.94% at 33.33 ppt and 60.87% at 3.33 ppt, whereas this proliferation relation at lower concentrations was not found for DLD1 cells. The present study demonstrates preliminary information regarding the low dose induction of proliferation of the cancer cells by phthalate mixtures. Because non-monotonic dose responses are still being debated, further studies are required to re-evaluate the reference doses defined by governments for phthalates.

Abstract  OBJECTIVE: The isotope dilution method for determination of 18 phthalic acid esters(PAEs) plasticizer in four kinds of food simulants were developed. METHODS: 18 PAEs were extracted by hexane in water, 3% (W/V) acetic acid and 20% ethanol of food stmulant. The 95% ethanol of food simulant was diluted to 20% ethanol by water and then was extracted by hexane. RESULTS: The linear range of DINP and DIDP were 0.2 - 5.0 mg/L meanwhile the DMEP, DEEP and DBEP were 0.02 -2.0 mg/L, the other 13 PAEs were 0.005 -2.0 mg/L, the relative coefficients were greater more than 0.9991 by internal standard calibration. The limit of detection of 16PAEs were 0.1 - 6.7 mug/L, DIDP and DINP were 200.0 mug/L. The average recoveries were from 85.3% to 115.0% with RSD less than 10%. CONCLUSIONS: Compared with the previous national standard method, the detection series of phthalic acid esters were expanded. The stability of the test results were solved in simulant 95% ethanol. The method is simple and repeatable by isotope dilution statutory quantitatively.

Abstract  During the past two decades, several studies have established a significant role played by a thermally activated process in the electron spin relaxation of nitroxyl free radicals in liquid solutions. Its role has been used to explain the spin relaxation behavior of these radicals in a wide range of viscosities and microwave frequencies. However, no temperature dependence of this process has been reported. In this work, our main aim was to investigate the temperature dependence of this process in neat solvents. Electron spin-lattice relaxation times of 2,2,6,6-tetramethylpiperidine-1-oxyl (TEMPO) and 4-hydroxy-TEMPO (TEMPOL), in X-band microwave frequency, were measured by the pulse saturation recovery technique in three room-temperature ionic liquids ([bmim][BF4], [emim][BF4], and [bmim][PF6]), di-isononyl phthalate, and sec-butyl benzene. The ionic liquids provided a wide range of viscosity in a modest range of temperature. An auxiliary aim was to examine whether the dynamics of a probe molecule dissolved in ionic liquids was different from that in conventional molecular liquids, as claimed in several reports on fluorescence dynamics in ionic liquids. This was the reason for the inclusion of di-isononyl phthalate, whose viscosities are similar to that of the ionic liquids in similar temperatures, and sec-butyl benzene. Rotational correlation times of the nitroxyl radicals were determined from the hyperfine dependence of the electron paramagnetic resonance (EPR) line widths. Observation of highly well-resolved proton hyperfine lines, riding over the nitrogen hyperfine lines, in the low viscosity regime in all the solvents, gave more accurate values of the rotational correlation times than the values generally measured in the absence of these hyperfine lines and reported in the literature. The measured rotational correlation times obeyed a modified Stokes-Einstein-Debye relation of temperature dependence in all solvents. By separating the contributions of g-anisotropy, A-anisotropy and spin-rotation interactions from the observed electron spin-lattice relaxation rates, the contribution of the thermally activated process was obtained and compared with its expression for the temperature dependence. Consistent values of various fitted parameters, used in the expression of the thermal process, have been found, and the applicability of the expression of the thermally activated process to describe the temperature dependence in liquid solutions has been vindicated. Moderate solvent dependence of the thermally activated process has also been observed. The rotational correlation times and the spin-lattice relaxation processes of nitroxyls in ionic liquids and in conventional organic liquids are shown to be explicable on a similar footing, requiring no special treatment for ionic liquids.

Abstract  Infants spend most of their time sleeping, where they are in intimate contact with their crib mattresses. In this study, we analyzed the cover and foam layers of 20 new and used crib mattresses for selected chemical additives. Seventeen of the 20 crib mattress covers contained at least one identifiable plasticizer, with concentrations ranging from 1 to >35% by weight. Sixty percent of the covers contained a total plasticizer content of >9% by weight. Nine of the 20 covers contained either bis(2-ethylhexyl) phthalate (DEHP) or diisononyl phthalate (DINP). In contrast, phthalate alternatives, including diisononyl 1,2-cyclohexanedicarboxylic acid (DINCH) and bis(2-ethylhexyl) isophthalate (iso-DEHP), were the most frequently identified plasticizers in crib mattresses manufactured after the U.S. Consumer Product Safety Improvement Act (CPSIA) went into effect. Flame retardants, including pentabromodiphenyl ether (pentaBDE) congeners and triphenyl phosphate (TPP), and unreacted isocyanates (NCO) were also identified in crib mattresses with polyurethane foam.

Abstract  Two coordination complexes [Cu(phtpy)(obda)]center dot 2H(2)O (1) and [Cu-4(meophtpy)(4)(mbda)(4)]center dot 4H(2)O (2) [phtpy = 4'-phenyl-2,2':6',2aEuro(3)-terpyridine, meophtpy = 4'-(4-methoxyphenyl)-2,2':6',2aEuro(3)-terpyridine, H(2)obda = 1,2-benzenedicarboxylic acid and H(2)mbda = 1,3-benzenedicarboxylic acid] have been synthesized under hydrothermal conditions and characterized by IR, elemental analysis and X-ray single-crystal diffraction. In complex 1, the Cu(II) atoms are bridged by obda(2-) ligands to give 1D chains with phtpy as a terminal ligand, while a 3D network is constructed by hydrogen bonds and pi-pi interactions. In complex 2, the Cu(II) atoms are coordinated by two meophtpy ligands and also linked by mbda(2-) ligands forming a discrete tetranuclear complex. In this complex also, a 3D network is constructed by hydrogen bonds and pi-pi interactions. The most striking feature of complex 2 is that one meophtpy ligand is almost overlapped upon the next which is seldom found in 2,2':6',2aEuro(3)-terpyridine complexes. The luminescence properties of both complexes 1 and 2 have been investigated.

Abstract  Genus Muscodor came into existence with the discovery of Muscodor albus, a sterile endophytic fungus that produces a medley of volatile organic moieties possessing strong antimicrobial activity. The current paper reports Muscodor tigerii as a novel endophytic fungus from the stem internal tissue of Cinnamomum camphora growing in the Tiger Hill area of Darjeeling, West Bengal, India. M. tigerii exhibited distinct morphological, molecular and physiological features than previously reported Muscodor species. The fungus possesses all the morphological features described till date in genus Muscodor making it remarkably unique. The strong fruity smell of the fungus is attributed to 22 volatile organic compounds (VOCs), predominantly 4-Octadecylmorpholine, 1-Tetradecanamine,N,N-dimethyl and 1,2-Benzenedicarboxylic acid, mono(2-ethylhexyl) ester. The in vitro VOC stress assay completely suppressed the growth of Alternaria alternata and Cercospora beticola while growth of other fungal species was inhibited in a range of 10 %-70 %. The growth of Candida albicans in the presence of VOC was reduced by 50 %-65 % while in bacteria 50 %-80 % reduction in growth was observed. Thus, M. tigerii stands as a potential candidate to be further developed into a biocontrol agent.

Abstract  For better use of tea plant (Camellia sinensis) flower resources, biochemical components and contents of eight tea cultivars flowers were investigated. Volatile aromatic compounds were extracted by simultaneous distillation and solvent extraction (SDE) and determined using Gas Chromatography (GC) and Gas Chromatography/Mass Spectrometry (GC-MS). The contents of tea polyphenols, amino acids, caffeine, soluble sugars and soluble proteins was assayed by colorimetric method with ferrous tartrate, ultraviolet spectrophotometric method, anthrone colorimetric method and coomassie brillient blue method, respectively. Among the eight cultivars flowers there were big difference in contents and numbers of volatile aromatic compounds. The greatest numbers of volatile aromatic compounds in flowers was 50, and the least numbers of volatile aromatic compounds in flowers was 9. The major constituents of volatile aromatic compounds in flowers included alkanes, alcohols, esters, ketones, aldehydes and alkenes. Acetophenone and tricosane were found in each cultivar flowers. However, The content of acetophenone, 2-heptanol, (S)-, 1,6-octadien-3-ol, 3,7-dimethyl-, 1,2-benzenedicarboxylic acid, mono(2-ethylhexyl) ester and di-n-octyl phthalate were higher in some flowers. The result also indicated that tea flowers were rich in soluble sugars and soluble proteins.

Abstract  The effect of algicidal allelochemicals in Cladophora fracta (O.F. Muller ex Vahl) Kutzing, on the growth of two microalgae, Heterosigma akashiwo (Hada) Hada ex Y. Hara et Chihara and Gymnodinium breve Davis was investigated. The aqueous extract as well as the ethyl acetate extract of the ethanol extract, strongly inhibited the growth of both the microalgae. Using GCMS, the active substances in the ethyl acetate fraction were identified. as DIBP (1, 2-Benzenedicarboxylic acid, butyl 2-methylpropyl ester), DBP (1, 2-Benzenedicarboxylic acid, bis (2-methylpropyl) ester) and DOA (Hexanedioic acid, bis(2-ethylhexyl) ester).

Abstract  A simple and rapid method was developed for evaluating 16 phthalic acid esters (PAEs) at the μg/kg level in a complex milk matrix using directly suspended droplet microextraction-gas chromatography mass spectrometry (DSDME-GC-MS). The different parameters for extraction and for the DSDME experiment were optimized, including You are free to submit the revised manuscript at a later date as a new submission. 10g/L trichloroacetic acid concentration, 100μL cyclohexane micro-droplet organic solvent, 1100rpm stirring speed, 10min extraction time and no salt amount. Validation experiments showed good linearity (γ>0.9878, 0.002-0.4μg/mL), satisfactory precision (RSD<11%), and good accuracy (relative recovery of 70.2-108%) when analyzing milk samples using the optimized method. The limits of detection (LODs) ranged between 0.001 and 0.2μg/L, and the limits of quantification (LOQs) ranged between 0.003 and 0.7μg/L for 15 PAEs. Dinonyl phthalate (DINP) had a low response and did not have good linearity. The proposed method was successfully applied for the analysis of PAEs in real milk samples.

Abstract  Very low birth weight infants (VLBW; birth weight<1500g) are exposed to potentially harmful phthalates from medical devices during their hospital stay. We measured urinary phthalate concentrations among hospitalized VLBW infants participating in a nutritional study. Possible associations between different phthalates and birth weight (BW), septicemia and bronchopulmonary dysplasia (BPD) were evaluated. Forty-six VLBW infants were enrolled in this randomized controlled nutritional study. The intervention group (n=24) received increased quantities of energy, protein, fat, essential fatty acids and vitamin A, as compared to the control group (n=22). The concentrations of 12 urinary phthalate metabolites were measured, using high-performance liquid chromatography coupled to tandem mass spectrometry, at 3 time points during the first 5weeks of life. During this study, the levels of di (2-ethylhexyl) phthalate (DEHP) metabolites decreased, whereas an increasing trend was seen regarding metabolites of di-iso-nonyl phthalate (DiNP). Significantly higher levels of phthalate metabolites were seen in infants with lower BW and those diagnosed with late onset septicemia or BPD. A significant positive correlation between the duration of respiratory support and DEHP metabolites was observed (p≤0.01) at 2.9weeks of age. Birth weight was negatively associated with urinary phthalate metabolite concentrations. Infants with lower BW and those diagnosed with septicemia or BPD experienced prolonged exposure from medical equipment containing phthalates, with subsequent higher levels of phthalate metabolites detected. Clinical Trial Registration no.: NCT01103219.

Abstract  UNLABELLED: Mycobacterium species such as M. smegmatis and M. tuberculosis encode at least two translesion synthesis (TLS) polymerases, DinB1 and DinB2, respectively. Although predicted to be linked to DNA repair, their role in vivo remains enigmatic. M. smegmatis mc(2)155, a strain commonly used to investigate mycobacterial genetics, has two copies of dinB2, the gene that codes for DinB2, by virtue of a 56-kb chromosomal duplication. Expression of a mycobacteriophage D29 gene (gene 50) encoding a class II ribonucleotide reductase in M. smegmatis ΔDRKIN, a strain derived from mc(2)155 in which one copy of the duplication is lost, resulted in DNA replication defects and growth inhibition. The inhibitory effect could be linked to the deficiency of dTTP that resulted under these circumstances. The selective inhibition observed in the ΔDRKIN strain was found to be due solely to a reduced dosage of dinB2 in this strain. Mycobacterium bovis, which is closely related to M. tuberculosis, the tuberculosis pathogen, was found to be highly susceptible to gene 50 overexpression. Incidentally, these slow-growing pathogens harbor one copy of dinB2. The results indicate that the induction of a dTTP-limiting state can lead to growth inhibition in mycobacteria, with the effect being maximum in cells deficient in DinB2.

IMPORTANCE: Mycobacterium species, such as M. tuberculosis, the tuberculosis pathogen, are known to encode several Y family DNA polymerases, one of which is DinB2, an ortholog of the DNA repair-related protein DinP of Escherichia coli. Although this protein has been biochemically characterized previously and found to be capable of translesion synthesis in vitro, its in vivo function remains unknown. Using a novel method to induce dTTP deficiency in mycobacteria, we demonstrate that DinB2 can aid mycobacterial survival under such conditions. Apart from unraveling a specific role for the mycobacterial Y family DNA polymerase DinB2 for the first time, this study also paves the way for the development of drugs that can kill mycobacteria by inducing a dTTP-deficient state.

Abstract  In this paper a kinetic study of steam distillation of Inula viscosa essential oil, analysis by GC-MS and antifungal activity were reported. The essential oil yields were very higher for both samples (3.321-6.540 % (w/w)). The main compounds of the two essential oils analyzed were: (1.82-22.13 %) of Eudesma-3,11(13)-dien-12-oic acid (ESA) and (73.13-88.58 %) of 1,2-Benzenedicarboxylic acid, diisooctyl ester (BAE). The results demonstrated that the first fractions recovered (30-60€…min; 60-90€…min; 90-120€…min and 120-150€…min), ESA predominates the essential oil while for the last fractions (180-210€…min; 210-240€…min; 240-270€…min and 270-300€…min) the BAE predominates. I. viscosa essential oil showed remarkable antifungal activity, all fractions tested present inhibition percentages varying from 62.5 to 91.25 % for concentrations varying from 762 to 6092€…µg/ml. To the best of our knowledge, this is the first report gives information on the kinetic of extraction of I. viscosa essential oil by steam distillation. The results showed that the I. viscosa essential oil can be used for green plant protection, pharmaceutical and food industries.

Abstract  Solvent-based extractions have always held the upper hand when it comes to mushrooms. Assimilating the fact that mushrooms are a part of culinary components cooked in water and not in solvents; solvent-based extraction becomes a priority. Effective water based extraction stretches 24 h, leaving space for prospective improvising through analytical interference. We have demonstrated the effective downsizing of the extraction time from 24 h to 2 min via sonication based extraction strategies. A water bath-based method could achieve effective extraction at 30 min, whereas further enhancement was seen through the use of a probe sonication approach to 2 min. The extraction efficiency was tested based on the antibacterial activity of mushroom extracts against two pathogens, Streptococcus mutans and Pseudomonas aeruginosa. The systematic optimization of the sonication approach and a comparison of their effectiveness versus conventional approaches are demonstrated. The bioactive components in the extracts obtained via the different extractions have been characterized using biochemical characterization as well as GC-MS analysis. The enhanced extraction and potent role of butanoic acid, hexadecanoic acid, octadecanoic acid and 1,2-benzenedicarboxylic acid were confirmed to be behind the success behind the sonication mediated extraction.

Abstract  BACKGROUND: Some legacy and emerging environmental contaminants are suspected risk factors for intrauterine growth restriction. However, the evidence is equivocal, in part due to difficulties in disentangling the effects of mixtures.

OBJECTIVES: We assessed associations between multiple correlated biomarkers of environmental exposure and birth weight.

METHODS: We evaluated a cohort of 1250 term (≥37 weeks' gestation) singleton infants, born to 513 mothers from Greenland, 180 from Poland, and 557 from Ukraine, who were recruited during antenatal care visits in 2002‒2004. Secondary metabolites of diethylhexyl and diisononyl phthalates (DEHP, DiNP), eight perfluoroalkyl acids, and organochlorines (PCB-153 and p,p'-DDE) were quantifiable in 72‒100% of maternal serum samples. We assessed associations between exposures and term birth weight, adjusting for co-exposures and covariates, including pre-pregnancy body mass index. To identify independent associations, we applied the elastic net penalty to linear regression models.

RESULTS: Two phthalate metabolites (MEHHP, MOiNP), perfluorooctanoate (PFOA), and p,p'-DDE were most consistently predictive of term birth weight based on elastic net penalty regression. In an adjusted, unpenalized regression model of the four exposures, 2-SD increases in natural log-transformed MEHHP, PFOA, and p,p'-DDE were associated with lower birth weight: -87 g (95% CI: -137, -340 per 1.70 ng/mL), -43 g (95% CI: -108, 23; per 1.18 ng/mL), and -135 g (95% CI: -192, -78 per 1.82 ng/g lipid), respectively; while MOiNP was associated with higher birth weight (46 g; 95% CI: -5, 97 per 2.22 ng/mL).

CONCLUSIONS: This study suggests that several of the environmental contaminants, belonging to three chemical classes, may be independently associated with impaired fetal growth. These results warrant follow-up in other cohorts.

Abstract  Phthalates are chemicals widely used in industry and the consequences on human health caused by exposure to these agents are of significant interest currently. The urinary metabolites of phthalates can be measured and used as exposure markers for the assessment of the actual internal contamination of phthalates coming from different sources and absorbed by various ways. The purpose of this paper is to review the markers for exposure and risk assessment of phthalates such as di-methyl phthalate (DMP), di-ethyl phthalate (DEP), di-butyl phthalate (DBP), benzylbutyl phthalate (BBP), di-(2-ethylhexyl)phthalate (DEHP), di-(2-propylheptyl)phthalate (DPHP), di-iso-nonyl phthalate (DINP), di-n-octyl phthalate (DnOP) and di-iso-decyl phthalate (DIDP), and introduction of the analytical approach of three metabolomics data processing approaches that can be used for chemical exposure marker discovery in urine with high-resolution mass spectrometry (HRMS) data.

Abstract  A 2011 publication by Boberg et al. entitled "Reproductive and behavioral effects of diisononyl phthalate (DINP) in perinatally exposed rats" [1] reported statistically significant changes in sperm parameters, testicular histopathology, anogenital distance and retained nipples in developing males. Using the statistical methods as reported by Boberg et al. (2011) [1], we reanalyzed the publically available raw data ([dataset] US EPA (United States Environmental Protection Agency), 2016) [2]. The output of our reanalysis and the discordances with the data as published in Boberg et al. (2011) [1] are highlighted herein. Further discussion of the basis for the replication discordances and the insufficiency of the Boberg et al. (2011) [1] response to address them can be found in a companion letter of correspondence (doi: 10.1016/j.reprotox.2017.03.013.; (Morfeld et al., 2011) [3]).

Abstract  BACKGROUND: Prenatal exposure to phthalates may pose a threat to human male reproduction. However, additional knowledge about the in vivo effect in humans is needed, and reported associations with genital abnormalities are inconclusive. We aimed to study prenatal di(2-ethylhexyl) phthalate (DEHP) and diisononyl phthalate (DiNP) exposure in relation to cryptorchidism, hypospadias, and human fetal Leydig cell function.

METHODS: We studied 270 cryptorchidism cases, 75 hypospadias cases, and 300 controls. Second-trimester amniotic fluid samples were available from a Danish pregnancy-screening biobank (n = 25,105) covering 1980-1996. We assayed metabolites of DEHP and DiNP (n = 645) and steroid hormones (n = 545) by mass spectrometry. We assayed insulin-like factor 3 by immunoassay (n = 475) and analyzed data using linear or logistic regression.

RESULTS: Mono(2-ethyl-5-carboxypentyl) phthalate (5cx-MEPP, DEHP metabolite) was not consistently associated with cryptorchidism or hypospadias. However, we observed an 18% higher (95% confidence interval [CI] = 5%-33%) testosterone level, and a 41% lower (-56% to -21%) insulin-like factor 3 level in the highest 5cx-MEPP tertile compared with the lowest. Mono(4-methyl-7-carboxyheptyl) phthalate (7cx-MMeHP, DiNP metabolite) showed elevated odds ratio point estimates for having cryptorchidism (odds ratio = 1.28 [95% CI = 0.80 to 2.01]) and hypospadias (1.69 [0.78 to 3.67]), but was not consistently associated with the steroid hormones or insulin-like factor 3.

CONCLUSIONS: Data on the DEHP metabolite indicate possible interference with human male fetal gonadal function. Considering the DiNP metabolite, we cannot exclude (nor statistically confirm) an association with hypospadias and, less strongly, with cryptorchidism.

Abstract  Two novel compounds, {[Cd(nbdc)(bpp)(H2O)]center dot H2O}(n) 1 and {[Cd(nbdc)(dpds)-(H2O)]center dot H2O}(n)2 2 (H(2)nbdc = 4-nitro-1,2-benzenedicarboxylic acid, bpp = 1,3-bis(4-pyridyl)propane and dpds = 4,4'-dipyridyldisulfide), were solvothermally synthesized and characterized by elemental analysis, IR spectroscopy, thermogravimetric 'analysis (TGA), fluorescent analysis and single-crystal X-ray diffraction. Complex 1 is of monoclinic system, space group P2(1)/c with a = 14.4370(17), b = 8.4090(10), c = 19.168(2) A, beta = 104.5050(10)degrees, V = 2252.8(5) A(3), D-c = 1.639 g/cm(3), M-r = 555.81, Z = 4, F(000) = 1120, mu = 1.022 mm(-1), the final R = 0.0269 and wR = 0.0599 for 16656 observed reflections with I > 2 sigma(1). 2 is isostructural to 1 with,a = 14.4175(11), b = 8.4737(7), c = 18.0120(14) A, beta = 106.7220(10)degrees, V = 2107.5(3) A(3), D-c = 1.821 g/cm(3), M-r =577.85, Z = 4, F(000) = 1152, mu = 1.287 mm(-1), the final R = 0.0280 and wR = 0.0705 for 15136 observed reflections with I> 2 sigma(I). Both complexes present intimately related structures featuring infinite Cd-carboxylate helix of [Cd-II(nbdc)(H2O)](n) connected by bpp (or dpds) molecule to produce the 2D layer frameworks.

Abstract  Background: In osteosarcoma tissue, both MMP-2 and MMP-9 are over expressed compared to their expression in non-affected stromal tissue. Hence, gelatinases are attractive targets for anti-osteosarcoma drugs. Objective: To study the inhibitory activity of compounds isolated from Ageratum houstonianum against MMP-2 and MMP-9 by in-silico approach. Material and Methods: We performed docking study using Autodock 4.2 between 1,2-benzenedicarboxylic acid-bis (2-ethylhexyl) ester; squalene; 3,5-bis (1,1-dimethylethyl) phenol; pentamethyl tetrahydro-5H-chromene; (1, 4-cyclohexylphenyl) ethanone and 6-vinyl-7-methoxy-2,2-dimethylchromene with MMP-2 and MMP-9. Results: Among all six compounds isolated from Ageratum houstonianum, (1, 4-cyclohexylphenyl) ethanone showed the maximum potential as a putative inhibitor of both MMP-2 and MMP-9 enzymes with reference to G (7.95 and 8.2 kcal/mol, respectively) and Ki (1.48 and 0.98 M, respectively) values. Total intermolecular energy of docking for (1, 4-cyclohexylphenyl) ethanone-MMP catalytic domain-interaction was found to be 8.55 kcal/mol for MMP-2 and 9.21 kcal/mol for MMP-9. Conclusion: This study explores molecular interactions between human MMPs (MMP-2 and MMP-9) and six natural compounds. This study predicts that (1,4-cyclohexylphenyl) ethanone is a more efficient inhibitor of human MMP-2 and MMP-9 enzymes compared to the other natural compounds used in this study with reference to Ki and G values.

Abstract  Two new metal-organic frameworks, namely [Cd(3-NO2-bdc)(2,2 '-bpy)(H2O)center dot H2O](2) (1) and[Ni(3-NO2-bdc)(4,4 '-bpy)H2O](n) (2) (where 3-NO2-bdcH(2) = 3-nitro-1,2-benzenedicarboxylic acid, 2,2 '-bpy = 2,2 '-bipyridine, 4,4 '-bpy = 4,4 '-bipyridine), have been synthesized and structurally characterized. Complex 1 is a 0-dimensional (0D) framework, but face-to-face pi-pi stacking interactions and O-H center dot center dot center dot O hydrogen bonds extend these molecules into a 3D supramolecular framework. X-ray structure analysis reveals that complexes 2 exhibit a 2-dimensional (2D) network structure. Also, IR spectra, fluorescence properties, thermal decomposition process, and powder X-ray diffraction of the complexes were investigated.

Abstract  Background/purpose: This study aims to investigate what kinds of food products were contaminated by phthalates, mainly di-(2-ethylhexyl)phthalate (DEHP) and/or di-isononyl phthalate (DINP), during the 2011 phthalates incident in Taiwan, and whether the DEHP and/or DINP concentrations of some affected foods decreased after this incident. Methods: During May-October, 2011, 2731 food items were sent by individual citizens or companies to a government-accredited laboratory for the analyses of six main phthalate chemicals, including DEHP, DINP, di-isodecyl phthalate, di(n-octyl)phthalate, di-n-butyl phthalate, and butyl benzyl phthalate. A concentration of ≥1 ppm for any of the six phthalate chemicals in the foods studied was defined as positive. Results: The overall positive rate was 16.2%. The positive rate of possibly affected foods was similar between sanctioned and non-sanctioned foods categorized as "Others" by the government (16.0% vs. 16.4%). There were 33 food items, most of which belonged to the Others category, sent twice by companies on different dates. Of these, the positive rates of affected foods significantly decreased from 39.4% for DEHP and 72.7% for DINP at the first analyses to 3.0% for DEHP and 9.1% for DINP at the second, respectively (p < 0.0001). Conclusion: Besides the government-sanctioned foods, foods from the Others category were still affected by phthalate contamination. Thus, vigilant scrutiny of food safety in modern life is necessary. Keywords: Taiwan; contaminated foodstuffs; di-(2-ethylhexyl)phthalate; emulsifier; phthalates.

Abstract  Eupatoriurn odoratum aerial parts were extracted with ligarine and the volatile constituents isolated were analyzed by gas chromatography (GC) and gas chromatography/mass spectrometry (GC/MS). Volatile constituents were isolated from the ground aerial parts of E. odoratum by ligarine extraction and analyzed by gas chromatography (GC) and gas chromatography/mass spectrometry (GC/MS). As a result, a total of fifteen compounds represented all of the extract were identified, amongst nine of fifteen compounds were sesquiterpenes. Esters and sesquiterpenes were found to compose three major chemotype accounted for 58.58% and 30.80% of the constituents, respectively. The main components was demonstrated to be dibutyl phthalate (39.73%), 11,14,17-eicosatrienoic acid, methyl ester (13.20%), (S)-spiro[4.4]nona-1,6-diene(6.80%), 1,2-benzenedicarboxylic acid, bis(2-methylpropyl) ester(5.65%) and cis-Z-alpha-bisabolene epoxide(5.56%). In addition, some pharmaceutical components such as a-cadinol and germacrene D were discovered. Antioxidant activity of the extract was assessed by the free radical scavenging (DPPH). The study offers theoretic basis for pharmaceutical utilization of the medicinal plant E. odoratum.