benzofurans and phthalic-acid

This study aimed to predict the occurrence of four phthalates, two polychlorinated dibenzo-p-dioxins and two polychlorinated dibenzofurans in environmental and agricultural media from observed concentrations in air, sludge, manure and concentrate. For the environmental and agricultural fate modelling, the newly developed multimedia model "EN-forc" (ENvironmental Food transfer model for ORganic Contaminants) was used. To validate EN-forc calculations, the predicted concentrations of the considered chemicals in soil, groundwater, drinking water, plants and animal products were compared with both observed and modelled concentrations available in the literature. For the majority of the considered matrices, predicted phthalate and dioxin levels differed one order of magnitude at most with observed concentrations. Unfortunately, the transfer models implemented in EN-forc lacked power to predict levels of some phthalates and dioxins in pasture, root crops and/or tubers. Concentrations of phthalates and dioxins in offal could not be predicted due to the absence of suitable models that have an acceptable level of complexity to implement in EN-forc. For this type of food products, further research is highly encouraged. In a next step, the modelling framework of EN-forc will be extended in order to be able to predict human dietary exposure to organic chemicals like phthalates and dioxins.

Topics: Agriculture; Animals; Benzofurans; Crops, Agricultural; Dibenzofurans, Polychlorinated; Dioxins; Environmental Pollutants; Humans; Models, Chemical; Phthalic Acids; Polychlorinated Dibenzodioxins; Solubility

To study the dissolution rate of active components of different extracting solvents of Danggui Chishao drug pair.. The dissolution rates of phenolic acids (ferulic acid, vanillic acid and gallic acid), monoterpenes (gallic acid, peoniflorin, albiflorin, hydroxypeoniflorin and galloylpaeoniflorin) and phthalates (senkyunolide and ligustilide) contained in Danggui Chishao drug pair were determined by quadrupole time-of-flight tandem mass spectrometry (UPLC-Q-TOF-MS) and ultra high performance liquid chromatography in combination with triple-quadrupole mass spectrometry (UPLC-TQ-MS).. The dissolution rates of phenolic acids and monoterpenes decreased with the increase in alcohol concentration, on the contrary the rates of phthalates increased. The relative dissolution rates of most active components were relatively high in water and low concentration alcohol than other solvents.. Liquid chromatography-mass spectrometry is practical for comprehensive multi-component assessment on traditional Chinese medicine preparation processes and can provide reference for optimization of processing parameters.

Topics: 4-Butyrolactone; Benzoates; Benzofurans; Bridged-Ring Compounds; Chromatography, Liquid; Drugs, Chinese Herbal; Gallic Acid; Glucosides; Hydroxybenzoates; Mass Spectrometry; Monoterpenes; Phthalic Acids; Solvents; Vanillic Acid

Chemical investigation of the onion pathogenic fungus Alternaria porri resulted in the isolation of two new phthalides named zinnimide (2) and deprenylzinnimide (8), along with a new bianthraquinone, alterporriol F (10). The structures of the new metabolites were characterised by spectroscopic analysis and chemical degradation. Of the new compounds isolated, alterporriol F was highly cytotoxic towards HeLa and KB cells, with IC(50) values of 6.5 and 7.0 microg mL(-1).

Topics: Alternaria; Anthraquinones; Antineoplastic Agents; Benzofurans; Colorimetry; Drug Screening Assays, Antitumor; HeLa Cells; Humans; Inhibitory Concentration 50; KB Cells; Lactones; Magnetic Resonance Spectroscopy; Molecular Structure; Phthalic Acids

The Integrated Exposure Assessment Survey (INES) was started in the year 2005. Altogether 50 healthy adults living in Bavaria, Germany, were included into the study. Monitoring was conducted in accordance with relevant routes of human exposure (inhalation, ingestion) and integrated different pathways (indoor air, food, house dust). This approach consisted of a combination of external measurements of contaminants with the determination of these substances or their metabolites in body fluids. The target substances were phthalates, perfluorinated compounds (PFC), polychlorinated biphenyls (PCBs), polychlorinated dibenzo-p-dioxins (PCDDs) and polychlorinated dibenzofurans (PCDFs), and polybrominated diphenylethers (PBDEs). This paper gives a brief description of the objectives and the concept of INES as well as methods of sampling and analyses of target compounds. Some preliminary results of biomonitoring data for PFC and phthalates as well as of the dietary intake of DEHP will be discussed.

Topics: Adolescent; Adult; Air Pollutants; Benzofurans; Cohort Studies; Dibenzofurans, Polychlorinated; Diet Records; Dust; Environmental Exposure; Environmental Monitoring; Female; Food Contamination; Germany; Halogenated Diphenyl Ethers; Health Surveys; Humans; Male; Middle Aged; Phenyl Ethers; Phthalic Acids; Polychlorinated Biphenyls; Polychlorinated Dibenzodioxins

QSPR models for water solubility (S), n-octanol/water partition coefficient (K(OW)), and Henry's law constant (H) for polychlorinated dibenzo-p-dioxins (PCDDs) and dibenzo-p-furans (PCDFs) and phthalates have been established based on two different sets of parameters. Those parameters were topology based characteristic root index (CRI) and three semi-empirical molecular descriptors, namely--energies of the highest occupied and the lowest unoccupied molecular orbital (E(HOMO) and E(LUMO)), and dipole moment (mu). The best fit equation found by "forward multiple linear regression" showed that the topology based CRI was the most important parameter for the modelling of solubility and n-octanol/water partition coefficient. For n-octanol/water partition coefficient a two-parameter equation including the CRI and E(HOMO) with a correlation coefficient of r = 0.992 was obtained whereas a three-parameter equation for solubility and Henry's law constant including the CRI, E(LUMO) and mu with a correlation coefficient of r = 0.986 and r = 0.933 was obtained, respectively. E(HOMO) and mu didn't appear in the same model because of the collinearity. The results of modified jackknife tests indicated that the three models were statistically robust. Mean deviation of calculated values from experimental data amounted to 0.27, 0.17, and 0.28 log units for the three properties mentioned. The developed models have been used to predict the S, K(OW) and H of compounds not included in the training sets.

Topics: 1-Octanol; Benzofurans; Chemistry, Physical; Esters; Linear Models; Phthalic Acids; Polychlorinated Dibenzodioxins; Quantitative Structure-Activity Relationship; Regression Analysis; Solubility

Reverse transcription-PCR of the dbfA1A2, dbfBC, and pht genes, encoding oxygenase component of multicomponent dioxygenase, meta cleavage enzyme and hydrolase, and phthalate-degrading enzymes, respectively, revealed their role in the aromatic compound degradation by Terrabacter sp. strain DBF63. The specific expression in strain DBF63 cells grown on dibenzofuran (the model compound of dioxin; DF) and/or fluorene (FN) indicated that the DbfA1A2 and DbfBC catalyze the conversion of DF to salicylate, and that the DbfA1A2 and Pht enzymes are involved in FN degradation. Pulsed-field gel electrophoresis analyses revealed that the dbfA1A2 cistron and pht operon were located on the two linear plasmids, pDBF1 (160 kb) and pDBF2 (190 kb), while dbfBC genes were located on the chromosome. Because the pht operon is located immediately upstream of the dbfA1A2 cistron, the dioxin-catabolic genes were dispersed on the genome of strain DBF63, while FN-catabolic genes were gathered on the plasmids.

Topics: Actinomycetales; Bacterial Proteins; Benzofurans; Biodegradation, Environmental; Carcinogens; Dioxins; Fluorenes; Genes, Bacterial; Molecular Structure; Open Reading Frames; Oxygenases; Phthalic Acids; Soil Microbiology

Topics: Alkaloids; Benzofurans; Chemistry, Pharmaceutical; Lactones; Phthalic Acids; Pyrroles; Pyrrolidines; Research

Topics: Anhydrides; Benzofurans; Indans; Phthalic Acids