The use of classification methods for modeling the antioxidant activity of flavonoid compounds

A study using two classification methods (SDA and SIMCA) was carried out in this work with the aim of investigating the relationship between the structure of flavonoid compounds and their free-radical-scavenging ability. In this work, we report the use of chemometric methods (SDA and SIMCA) able to select the most relevant variables (steric, electronic, and topological) responsible for this ability. The results obtained with the SDA and SIMCA methods agree perfectly with our previous model, in which we used other chemometric methods (PCA, HCA and KNN) and are also corroborated with experimental results from the literature. This is a strong indication of how reliable the selection of variables is.

Comparison of metallic and ceramic tubes as atomization cells for tin determination by TS-FF-AAS

This work describes the development of an analytical procedure for on-line tin determination using thermospray flame furnace atomic absorption spectrometry (TS-FF-AAS). Two tubes were evaluated as atomization cells: a metallic tube (Ni-Cr, principal components composition: 73.95% Ni and 16.05% Cr) and a ceramic tube (99.8% Al2O3). The use of air as the carrier was made by employing a Rheodyne valve to inject the samples, allowing an analytical frequency of 90 h(-1) and avoiding sample dispersion. The carrier flow rate (air), sample volume injected, and acid concentration (HCl) were evaluated for the optimization of the TS-FF-AAS system. The sensitivity for 50 mL of analytical solution with TS-FF-AAS was 2 and 5 times higher (to metallic and ceramic tube, respectively) than using an acetylene-nitrous oxide flame with pneumatic aspiration (requiring a sample volume of approximately 20 times higher.

Mutagenic compounds generated from the chlorination of disperse azo-dyes and their presence in drinking water

The water produced by the Cristais River Drinking Water Treatment Plant (CR-DWTP) repeatedly produced mutagenic responses that could not be explained by the presence of disinfection byproducts (DBPs) generated by the reaction of humic acids and chlorine. In order to determine the possible role of chlorinated dye products in this mutagenic activity, solutions of a black dye commercial product (BDCP) composed of C. I. Disperse Blue 373, C. I. Disperse Orange 37, C. I. Disperse Violet 93, and chemically reduced BDCP (R-BDCP) were chlorinated in a manner similar to that used by the CR-DWTP. The resulting solutions were extracted with XAD-4 along with one drinking water sample collected from the CR-DWTP. All extracts showed mutagenic activity in the Salmonella/microsome assay. Dye components of the BDCP as well as its reduced chlorinated (Cl-R-BDCP) derivative were detected in the drinking water sample by analysis with a high performance liquid chromatography/diode array detector (HPLC/DAD). The mutagenicity results of these products suggest that they are, at least in part, accounting for the mutagenic activity detected in the drinking water samples from the Cristais River. The data obtained in this study have environmental and health implications because the chlorination of the BDCP and the R-BDCP leads to the formation of mutagenic compounds (Cl-BDCP and Cl-R-BDCP), which are potentially important disinfection byproducts that can contaminate the drinking water as well as the environment.

Chemosystematic studies of natural compounds isolated from Asteraceae: characterization of tribes by principal component analysis

This work describes an application of principal component analysis (PCA) on a database of secondary metabolites from the Asteraceae family. The numbers of occurrences of metabolites in 11 chemical classes for the different vibes of the family were used as variables, PCA allows the identification of chemical classes that contribute most to the subgroups classification within the family. Relationships between chemical composition and botanical classification were made. (C) 2001 Elsevier B.V. B.V. All rights reserved.

Grain boundary electric characterization of Zn7Sb2O12 semiconducting ceramic: A negative temperature coefficient thermistor

The electrical properties of the grain boundary region of electroceramic sensor temperature based on inverse spinel Zn7Sb2O12 were investigated at high temperature. The zinc antimoniate was synthesized by a chemical route based on the modified Pechini method. The electric properties of Zn7Sb2O12 were investigated by impedance spectroscopy in the frequency range from 5 Hz to 13 MHz and from 250 up to 600 degreesC. The grain boundary conductivity follows the Arrhenius law, with two linear branches of different slopes. These branches exhibit activation energies with very similar values; the low-temperature (less than or equal to350 degreesC) and high-temperature (greater than or equal to400 degreesC) regions are equal to 1.15 and 1.16 eV, respectively. Dissimilar behavior is observed on the relaxation time (tau) curve as a function of temperature, where a single slope is identified. The negative temperature coefficient parameters and nature of the polarization phenomenon of the grain boundary are discussed. (C) 2003 American Institute of Physics.

Synthesis, characterization and thermal behaviour of solid state compounds of 4-methylbenzylidenepyruvate with lighter trivalent lanthanides

Solid state Ln-4-Me-BP compounds, where Ln stands for lighter trivalent lanthanides (lanthanum to europium) and 4-Me-BP is 4-methylbenzylidenepyruvate, have been synthesized. Elemental analysis, complexometry, X-ray powder diffractometry, infrared spectroscopy and simultaneous thermogravimetry-differential thermal analysis (TG-DTA), have been used to characterize and to study the thermal behaviour of these compounds. The results provided information concerning the stoichiometry, crystallinity, thermal stability and thermal decomposition. (C) 2002 Elsevier B.V. B.V. All rights reserved.

Shear bond strengths of a ceramic system to alternative metal alloys

Statement of problem. The success of metal-ceramic restorations is influenced by the compatibility between base metal alloys and porcelains. Although porcelain manufacturers recommend their own metal systems as the most compatible for fabricating metal-ceramic prostheses, a number of alloys have been used.Purpose. This study evaluated the shear bond strength between a porcelain system and 4 alternative alloys.Material and methods. Two Ni-Cr alloys: 4 ALL and Wiron 99, and 2 Co-Cr alloys: IPS d.SIGN 20 and Argeloy NP were selected for this study. The porcelain (IPS d.Sign porcelain system) portion of the cylindrical inetal-ceramic specimens was 4 mm thick and 4 mm high; the metal portion was machined to 4 x 4 mm, with a base that was 5 nun thick and 1 mm high. Forty-four specimens were prepared (n=11). Ten specimens from each group were subjected to a shear load oil a universal testing machine using a 1 min/min crosshead speed. One specimen from each group was observed with a scanning electron microscope. Stress at failure (MPa) was determined. The data were analyzed with a 1-way analysis of variance (alpha=.05).Results. The groups, all including IPS d.Sign porcelain, presented the following mean bond strengths (+/-SD) in MPa: 4 ALL, 54.0 +/- 20.0; Wiron, 63.0 +/- 13.5; IPS d.SIGN 20, 71.7 +/- 19.2; Argeloy NP, 55.2 +/- 13.5. No significant differences were found among the shear bond strength values for the metal-ceramic specimens tested.Conclusion. None of the base metal alloys studied demonstrated superior bond strength to the porcelain tested.

A comparative study of hydrosilane compounds as cocatalysts in the metathesis of 1-hexene

The selectivity of I-hexene metathesis using WCI6 as catalyst was evaluated with a series of hydrosilane-compounds as cocatalysts: Ph3SiH, Ph2SiH2, PhSiH3 and polymethylhydrosiloxane (PMHS). The metathesis reaction is favored by the addition of promoters. When in the presence of WCl4(OAr)(2), OAr = 2,6-dichlorophenoxide, 2,6-difluorophenoxide, olefin metathesis occurs with good selectivity without the use of promoters. (C) 1998 Elsevier B.V. B.V. All rights reserved.

Polycyclic aromatic hydrocarbons and other selected organic compounds in ambient air of Campo Grande City, Brazil

Fourteen samples of particulate matter and semi-volatile organic compounds were collected during 6 months in the city of Campo Grande, South Mato Grosso State, Brazil. Particle-bound polycyclic aromatic hydrocarbons (PAHs) were collected on Fluoropore PTFE filters and gas-phase PAHs were collected into sorbent tubes with XAD-2 resin. Both types of samples were extracted with a dichloromethane/methanol mixture (4:1 v/v), then the extracts were subjected to gas chromatography-mass spectrometry (GC-MS) analysis. PAHs, oxidized PAH (oxy-PAHs), phenols and methoxyphenols were identified by use of GC retention indices and MS files. The average value obtained for the sum of 15 PAHs was 21.05 ng m(-3) (range: 8.94-62.5 ng m(-3)). The presence of specific tracers and calculations of characteristic ratios (e.g. [Phe]/[Phe] + [Ant]) were used to identify the sources of the emissions of PAHs in the atmospheric samples. Levoglucosan (the anhydride of beta-glucose), retene (1-methyl-7-isopropylphenanthrene) and methoxyphenols (derivatives of syringol and guaiacol) and tracers for wood burning were identified. This study demonstrates that biomass burning from the rural zone is the main source of PAHs and emissions of other substances in the investigated site of Campo Grande. (c) 2004 Elsevier Ltd. All rights reserved.

Detection of cracks in scratching tests in ceramic materials through acoustic emission

The mechanisms of material removal and the interactions among scratches performed in ceramic materials were investigated using acoustic emission signals, and scanning electron microscopy, in scratching experiments. Several testing conditions were used to produce different types of removing mechanism on a glass as well as on a polycrystalline alumina sample composed by heterogeneous grain size. It is known that the material removing process on a polycrystalline ceramic involves intergranular microfracture and grain dislodgement, unlike the chipping produced by the extension of lateral cracks in non-granular materials, such as glass. Distinct settings for velocities, loads, and two types of diamond indenter were tested. The material removal was carried out by three different methods of scratching: single passes, repeated overlapping passes, and parallel scratches. As a general result, there was a clear relationship between the acoustic emission signals and the damage intensity occurred in the material removal. More specifically, there were differences in the acoustic emission signal levels in the scratches made on the alumina and on the glass owing to the material removal mechanisms associated with the structure of these materials. A gradual increase in the acoustic emission levels was observed when the number of repeated passes was increased as a result of the damage accumulation process followed by severe material removal. It was also noticed that the acoustic emission signals were capable of reflecting the interactions between two parallel scratches.

Determination of butyltin compounds in surface sediments from the São Paulo State coast (Brazil) by gas chromatography-pulsed flame photometric detection

Occurrence and the effects of butyltin compounds (BTs) have been studied for some years, mainly in countries of the Northern Hemisphere. Due to widespread use of tributyltin compounds (TBTs) and considering their deleterious effects, it is necessary to conduct studies on its occurrence, especially in the marine environment because of its excessive use in coatings of ship hulls to prevent fouling. Moreover, it was important to extend the evaluation to areas where there is no current information about their occurrence. The present work reports the occurrence of BTs in marine sediments of São Paulo state, Brazil. Commercial and leisure harbor sampling sites were selected because these areas are potentially exposed to BTs from antifouling paints used on ship hulls. Analytical conditions for organotin analysis in marine sediments were optimized for GC with pulsed flame photometric detection. Detection limits ranged from 8.4 to 66.3 ng g(-1) using a 610-nm filter, and the linearity range was 20-500 ng g(-1). Concentration levels of BTs were highest in Santos harbor (360 ng g(-1) TBT in average) and Guaruja marina (670 ng g(-1) TBT in average), which seems to be related to intensive boat traffic. Lower levels of BTs were observed in Cananeia, where only fishing boats are present (50 ng g(-1) TBT in average). (C) 2002 Elsevier B.V. B.V. All rights reserved.

Mono- and dinuclear palladium(II) compounds containing nitrogen ligands. Crystal and molecular structure of [Pd(N,C-dmba)(NCO)(2,3-lut)] and [Pd(H2CCOMe)Cl(2,2 '-bipy)]

The cyanate-bridged cyclopalladated compound [Pd(N,C-dmba)(mu-NCO)](2) (1) (dmba = PhCH2NMe2) reacts in CH2Cl2 with 2,3-lutidine (2,3- lut), 3,4-lutidine (3,4-lut), 2,2'-bipyridine (2,2'-bipy) and 4,4'-bipyridine (4,4'-bipy), to give [Pd(N, C-dmba)(NCO)(2,3-lut)] (2), [Pd(N,C-dmba)(NCO)(3,4-lut)] (3), [{Pd(N,C-dmba)(NCO)}(2)(mu-2,2'-bipy)] .CH2Cl2 (4) and [{Pd(N,C-dmba)(NCO)}(2)(mu-4,4'-bipy)] . CH2Cl2 (5), respectively. The compounds were characterized by elemental analysis, i.r. and n. m. r. spectroscopy and also by t.g.a. The i.r. spectra of (2 - 5) display typical bands of monodentate N-bonded cyanate groups, whereas the n. m. r. data of (4) are consistent with the presence of a bridging 2,2'-bipyridine ligand. Complex (4) decomposes slowly in acetone. One of the products formed, [Pd(H2CCOMe) Cl(2,2'-bipy)] (6), was characterized by X-ray diffraction. As inferred from the t.g.a., the thermal stability decreases in the order: [{Pd(N,C-dmba)(NCO)}(2) (mu-4,4'-bipy)]. CH2Cl2 (5) > [Pd(N,C-dmba)(2,3-lut)( NCO)] (2) = [Pd(N, C-dmba)(3,4-lut)(NCO)] (3) > [{Pd(N,C-dmba)(NCO)}(2)(mu- 2,2'-bipy)] .CH2Cl2 (4). According to thermal analysis and X-ray diffraction patterns compounds (2 - 3) decompose into metallic palladium Pd(0), whereas (4 - 5) decompose with the formation of PdO. The X-ray crystal and molecular structure of [Pd(N, C-dmba)( NCO)(2,3-lut)] (2) was determined. The lutidine unit is perpendicular to the coordination plane.