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PubMed1993

Epidemiologic studies of occupational cancer as related to complex mixtures of trace elements in the art glass industry.

In the art glass industry workers run increased risks of dying from several types of cancer, cardiovascular diseases, and cerebrovascular diseases. This paper considers the diseases of glass workers in relation to exposure to particular elements, a high degree of correlation being found for some of them. Case-referent evaluations showed an association between stomach cancer and exposure to a mixture of elements, namely, arsenic, copper, nickel, and manganese, and to some extent also to lead and chromium. For colon cancer, a clearly increasing trend in risk was seen with increasing use of antimony, and to some extent also with increasing use of lead, the two elements being strongly correlated. For lung cancer no obvious correlation with any metal could be found. In addition, the risk for death from cardiovascular disease was fairly evenly distributed, although slightly more related to increasing consumption of the strongly correlated metals nickel and copper.

Glass↗
PubMed1997

Comparative 32P-postlabeling analysis of exogenous and endogenous DNA adducts in mouse skin exposed to a wood-preserving waste extract, a complex mixture of polycyclic and polychlorinated chemicals.

Wood preserving waste (WPW) sites contain numerous toxic compounds, including phenols, polycyclic aromatic hydrocarbons (PAHs), polychlorinated dibenzodioxins, and dibenzofurans. Previous in vitro and in vivo 32P-postlabeling studies showed the induction of multiple carcinogen-DNA adducts by WPW extracts. We now have tested the hypothesis in a mouse skin bioassay that a WPW extract not only causes the formation of exogenous, xenobiotic-derived DNA adducts, but also alters the levels of endogenous DNA modifications. Skin DNA of female ICR mice treated topically with an organic WPW extract was found by 32P-postlabeling to contain significantly increased levels of bulky oxidative DNA lesions (type II I-compounds), in addition to exogenous PAH-derived adducts. The mechanism of this increase is postulated to proceed through electrophilic quinoid compounds, which presumably were formed from phenols by chemical reactions of waste material or biologically by oxidative metabolism. On the other hand, the levels of another class of endogenous DNA adducts (type I I-compounds) were reduced significantly in exposed skin DNA. This effect was explained by the presence of cytochrome P450 inducers in the extract. All three types of DNA alterations observed may play a significant role in carcinogenesis. Our results imply that in addition to exogenous carcinogen-DNA adducts, alterations of endogenous DNA modifications may need to be considered in evaluating carcinogenic risk from toxic chemical wastes and the effects of remediation measures.

Acetone↗
PubMed2002

Structural analysis of underivatized neutral human milk oligosaccharides in the negative ion mode by nano-electrospray MS(n) (part 2: application to isomeric mixtures).

A complex mixture of isomeric neutral oligosaccharides from pooled human milk was analyzed by nano-electrospray ionization (ESI) in a quadrupole ion trap mass spectrometer (QIT-MS) in the negative ion mode. Since deprotonated molecules of neutral oligosaccharides follow distinct fragmentation rules, which have been elucidated by using model compounds (see [1]), spectra obtained from consecutive CID experiments allowed the differentiation of isomers out of this highly complex mixture. With this method new human milk oligosaccharides of previously unknown isomeric structures have been identified, e.g., the occurence of three isomeric fucosylated lacto-N-hexaoses could be determined precisely, which have not been described before: (1) Fuc (alpha1-->2) Gal (beta1-->3) GlcNac (beta1-->3) Gal (beta1-->4) GlcNac (beta1-->3) Gal (beta1-->4) Glc, (2) Gal (beta1-->4) GlcNAc [(alpha1-->3) Fuc] (beta1-->3) Gal (beta1-->4) GlcNac (beta1-->3) Gal (beta1-->4) Glc, (3) Gal (beta1-->4) GlcNAc (beta1-->3) Gal (beta1-->4) GlcNac [(alpha1-->3) Fuc] (beta1-->3) Gal (beta1-->4) Glc.

Female↗
PubMed2002

Physiological modeling and extrapolation of pharmacokinetic interactions from binary to more complex chemical mixtures.

The available data on binary interactions are yet to be considered within the context of mixture risk assessment because of our inability to predict the effect of a third or a fourth chemical in the mixture on the interacting binary pairs. Physiologically based pharmacokinetic (PBPK) models represent a potentially useful framework for predicting the consequences of interactions in mixtures of increasing complexity. This article highlights the conceptual basis and validity of PBPK models for extrapolating the occurrence and magnitude of interactions from binary to more complex chemical mixtures. The methodology involves the development of PBPK models for all mixture components and interconnecting them at the level of the tissue where the interaction is occurring. Once all component models are interconnected at the binary level, the PBPK framework simulates the kinetics of all mixture components, accounting for the interactions occurring at various levels in more complex mixtures. This aspect was validated by comparing the simulations of a binary interaction-based PBPK model with experimental data on the inhalation kinetics of m-xylene, toluene, ethyl benzene, dichloromethane, and benzene in mixtures of varying composition and complexity. The ability to predict the kinetics of chemicals in complex mixtures by accounting for binary interactions alone within a PBPK model is a significant step toward the development of interaction-based risk assessment for chemical mixtures.

Animals↗
PubMed2006

Quantitative NMR spectroscopy of complex technical mixtures using a virtual reference: chemical equilibria and reaction kinetics of formaldehyde-water-1,3,5-trioxane.

Quantitative 1H NMR spectroscopy was used to study chemical equilibria and reaction kinetics of both the formation and decomposition of 1,3,5-trioxane in aqueous formaldehyde solutions. The reaction was homogeneously catalyzed with up to 0.10 g g(-1) sulfuric acid at temperatures between 360 and 383 K so that most of the experiments had to be carried out pressurized. The studied mixtures were complex due to the formation of methylene glycol and poly(oxymethylene) glycols in aqueous formaldehyde and the presence of considerable amounts of ionized species. Most common internal standards are decomposed by the hot sulfuric acid and external standards were not applicable using the flow NMR probe or pressurizable NMR sample tubes. Therefore, for the quantification of the small trioxane signals, a novel procedure was applied, in which electronically generated NMR signals were used as highly stable Virtual References (VR). The NMR decoupler channel with wave-form generator was used as the source of the reference signal, which was irradiated into the probe using the lock coil. Details on the experimental procedure are presented. It is shown that the presented method yields reliable quantitative reaction data for the complex studied mixtures.

Journal Article↗
PubMed1983

Quantitative explanation for increased affinity shown by mixtures of monoclonal antibodies: importance of a circular complex.

Mixtures of some but not all monoclonal antibodies which bind to separate epitopes on human chorionic gonadotropin (hCG) show an increased affinity for the hormone. To find an explanation for the increase in affinity, we developed a mathematical model which predicts the quantities of intermediates formed when pairs of IgG1 mouse monoclonal antibodies having affinities of approximately 10(8) M-1 for hCG are mixed with the hormone. At low antibody concentrations (i.e. less than 1 nM or 0.15 micrograms/ml) analysis of possible antibody-hormone combinations, including linear and circular chains composed of less than 12 molecules of antibody and 12 molecules of hCG, suggests the increase in affinity is due to formation of a circular complex containing two molecules of antibody and two of hCG. Further, the model predicts that the circular complex will be the major species formed at antibody-antigen equivalence. This prediction is supported by experimental observations on the molecular weight of a new complex formed in the presence of hCG and the mixture of the monoclonal antibodies. In addition, based on experimental values of binding constants for individual antibodies to hCG, the model correctly quantifies the loss in complex observed in the presence of excess hCG antigen. At high antibody concentrations (i.e. greater than 10 nM or 1.5 micrograms/ml) the formation of linear chains of antibody hCG pairs becomes appreciable and contributes to the increase in apparent affinity of the mixture for hCG. These results suggest that the observed affinity of complex mixtures of antibody for antigens containing multiple epitopes calculated from Scatchard plots may not be related to the affinity or avidity of any of the antibody species for a given epitope.

Antibodies, Monoclonal↗
PubMed2001

Residue mass plot and abundance plot: detection of isobaric interferences in DE-MALDI-TOF-mass spectra of complex polymer mixtures.

Mass spectra of complex polymer mixtures often disturbed by overlapping homologue peak series have been interpreted by means of the novel techniques of the residue mass plot and the abundance plot. The model substance used for the investigations is so far poorly characterized non-ionic emulsifier Cremophor EL (polyoxyl 35 castor oil) (CrEL), a heterogeneous polyethoxylate mixture. Because of its high amount of hydrophobic and hydrophilic components, CrEL was separated into two fractions, aqueous and methanolic, by cation exchange (CCaEx) chromatography. CrEL was then subjected to delayed extraction matrix-assisted laser desorption/ionization time of flight mass spectrometry (DE-MALDI-TOF-MS). Evaluation of the mass spectra was performed by comparing the residue masses of the homologue peak series with the calculated residue masses of potential components of the excipient cationized with Na+ and K+. A number of these series are overlapping because they differ in their theoretical residue masses by about 0.05 Da. The detection of these isobaric interferences was the basic requirement for our analysis method. This goal was achieved by high mass accuracy of the measurements (obtained by internal calibration) in combination with two newly developed evaluation methods, the residue mass plot and the abundance plot. Using this combined technique, generally applicable for complex polymer mixtures, it was shown that the aqueous CCaEx fraction contains hydrophobic components such as di- and triesters of ricinoleic acid and polyethylene glycol as well as glycerol polyoxyethylene di- and triricinoleates, whereas the methanolic fraction contains hydrophilic components, mainly polyethylene glycol (PEG) and glycerol polyoxyethylene ether. Moreover, free PEG was shown to consist of PEG 800 in contrast to the value of 600 Da described so far in literature.

Chromatography, Ion Exchange↗
PubMed1984

Respiratory responses of humans exposed to an aerosol-gas pollutant mixture: multivariate contrast of a complex atmosphere to clean air and sodium chloride aerosol controls.

Data from a group of 20 subjects with normal baseline pulmonary function, who were exposed for 2 h to a test atmosphere containing a complex mixture of pollutants, have been contrasted with data from two other groups exposed to presumably non-toxic control atmospheres. Group 1 was exposed to clean air, group 2 was exposed to clean air containing sodium chloride aerosol at 270 micrograms m-3, and group 3 was exposed to the complex atmosphere containing sodium chloride (332 micrograms m-3) and zinc ammonium sulfate (23 micrograms m-3) aerosols plus nitrogen dioxide (0.5 ppm) and sulfur dioxide (0.5 ppm). These atmospheres (ranked according to the presumed relative toxicities of the components; clean air = 0, sodium chloride = 1, complex mixture = 2) were contrasted using multiple regression and partial correlation analyses. The effects of exposure to the complex gas-aerosol mixture on forced expiratory performance were not significantly different from those observed in subjects exposed to clean air or to sodium chloride aerosol.

Adolescent↗
PubMed1998

Modeling the chemistry of complex petroleum mixtures.

Determining the complete molecular composition of petroleum and its refined products is not feasible with current analytical techniques because of the astronomical number of molecular components. Modeling the composition and behavior of such complex mixtures in refinery processes has accordingly evolved along a simplifying concept called lumping. Lumping reduces the complexity of the problem to a manageable form by grouping the entire set of molecular components into a handful of lumps. This traditional approach does not have a molecular basis and therefore excludes important aspects of process chemistry and molecular property fundamentals from the model's formulation. A new approach called structure-oriented lumping has been developed to model the composition and chemistry of complex mixtures at a molecular level. The central concept is to represent an individual molecular or a set of closely related isomers as a mathematical construct of certain specific and repeating structural groups. A complex mixture such as petroleum can then be represented as thousands of distinct molecular components, each having a mathematical identity. This enables the automated construction of large complex reaction networks with tens of thousands of specific reactions for simulating the chemistry of complex mixtures. Further, the method provides a convenient framework for incorporating molecular physical property correlations, existing group contribution methods, molecular thermodynamic properties, and the structure--activity relationships of chemical kinetics in the development of models.

Drug Interactions↗