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PubMed1993

Topical acetone for control of life-threatening vaginal hemorrhage from recurrent gynecologic cancer.

Two patients with intractable, life-threatening vaginal bleeding from recurrent gynecologic cancer were successfully treated with application of topical acetone or placement of an acetone-soaked pack, with immediate control of hemorrhage and no immediate side effects other than pain. No long-term adverse effects were noted. Acetone application may control vaginal bleeding from recurrent pelvic malignancy, particularly in previously radiated patients who cannot safely be treated with additional radiotherapy or when embolic techniques are not immediately available or practical.

Acetone↗
PubMed1995

The use of sucrose-acetone-extracted Rift Valley fever virus antigen derived from cell culture in an indirect enzyme-linked immunosorbent assay and haemagglutination-inhibition test.

A sucrose-acetone-extracted, Madin-Darby-bovine-kidney (MDBK)-derived Rift Valley fever virus (RVFV) antigen was tested both in an indirect ELISA and a haemagglutination-inhibition test for its ability to detect serum antibodies to RVFV. Optimal conditions for antigen concentration, serum and conjugate dilutions for the ELISA were established by checkerboard titration. The specificity and sensitivity of ELISA were determined by the use of paired pre- and post-vaccination sheep-serum samples. Compared with the virus neutralization test, the overall ELISA specificity and sensitivity were 97.4 and 97.3%, respectively. There was a 100% correlation between the results obtained in haemagglutination-inhibition tests with a RVFV sucrose-acetone-extracted antigen derived from hamster liver, and from MDBK cells. A total of 10 582 field-serum samples (84 cattle, 3,659 sheep, 6,839 goats) collected in 1994-1995 from animals of unknown vaccination status in different regions of South Africa were tested with ELISA for antibodies against RVFV. There were no seropositive cattle, 0.16% seropositive sheep and 0.12% seropositive goats. This study demonstrates the potential diagnostic application of cell-culture-derived, sucrose-acetone-extracted RVFV antigen in an indirect ELISA and HI test.

Acetone↗
PubMedDate not supplied

[Interference of acetone in styrene metabolism in subjects exposed to both solvents].

Thirty-seven workers exposed to styrene and acetone in fiberglass industry were monitored on Monday and Thursday for 8 hours (two subsequent samplings of 4 hours each) using passive dosimeters (mod. TK200). The charcoal disks of the passive dosimeters were analysed by gas-chromatography. Urine samples were collected at the end of the workshift and before the start of the workshift the next morning (Tuesday and Friday). Mandelic acid (MA) and phenylglyoxylic acid (PGA) were measured in the urine, using a HPLC method; values were expressed in mg/g of creatinine. The 8-h TWA exposure values ranged from 10 to 522 and 13 to 1581 mg/m3 on Monday and 8 to 423 and 10 to 579 mg/m3 on Thursday for styrene and acetone, respectively. Styrene TWA exposure values significantly correlated with the sum of metabolites at the end of workday (r = 0.72 on Monday and r = 0.91 on Thursday) and also the next morning (r = 0.88 on Tuesday and r = 0.85 on Friday). A calculated styrene exposure level of 213 mg/m3 (ACGIH-TLV) was associated with an excretion of metabolites (MA+PGA) higher on Thursday (814 mg/g creat.) than on Monday (600 mg/g creat.). The same observation was made on Friday (409 mg/g creat.) as compared with Tuesday (302 mg/g creat.). In conclusion, the TLV of styrene was associated with different values of metabolites at the beginning and at the end of the work-week. Moreover our data show that the simultaneous exposure to acetone does not modify the excretion of MA.

Acetone↗
PubMed1997

[Acetone metabolism: biochemistry, toxicology and clinical implications].

In the article, the routes of acetone metabolism are summarized and the conditions in which acetonemia occurs, are taken into account. Acetonemiae are classified as to be of exogenous and endogenous origin, and the biochemical mechanisms of the development of different acetonemiae are analyzed. Referring to the medical significance of acetone and isopropanol it is suggested that the previous view on those should be revised. As a summary, a hypothesis is raised according to which the physiological role of acetone production would be, on the one hand, to regulate the pH buffering capacity of body fluids and, on the other hand, in ketotic states emerging in diseases, to provide additional fuel for the particularly sensitive tissues (e.g. brain).

1-Propanol↗
PubMed2006

Synthesis of the first chiral bidendate bis(trifluoromethyl)phosphane ligand through stabilization of the bis(trifluoromethyl)phosphanide anion in the presence of acetone.

Lewis acid/Lewis base adduct formation of the P(CF3)2- ion and acetone leads to a reduced negative hyperconjugation and, therefore, limits the C--F bond activation. The resulting increased thermal stability of the P(CF3)2- ion in the presence of acetone allows selective substitutions and enables the synthesis of the first example of a chiral, bidentate bis(trifluoromethyl)phosphane ligand: a DIOP derivative, [(2,2-dimethyl-1,3-dioxolane-4,5-diyl)bis(methylene)]bis(diphenylphosphane), in which the phenyl groups at the phosphorus atoms are replaced by strong electron-withdrawing trifluoromethyl groups. The resulting high electron-acceptor strength of the synthesized bidentate (CF3)2P ligand is demonstrated by a structural and vibrational study of the corresponding tetracarbonyl-molybdenum complex. The stabilization of the P(CF3)2- ion in the presence of acetone is based on the formation of a dynamic Lewis acid/Lewis base couple, (CF3)2PC(CH3)2O-. Although there is no spectroscopic evidence for the formation of the formulated alcoholate ion, the intermediate formation of (CF3)2PC(CH3)2O- could be proved through the reaction with (CF3)2PP(CF3)2, which yields the novel phosphane-phosphinite ligand (CF3)2PC(CH3)2OP(CF3)2. This ligand readily forms square-planar Pt(II) complexes upon treatment with solid PtCl2.

Journal Article↗
PubMed2006

Ab initio molecular dynamics study of the keto-enol tautomerism of acetone in solution.

We have studied the keto-enol interconversion of acetone to understand the mechanism of tautomerism relevant to numerous organic and biochemical processes. Applying the ab initio metadynamics method, we simulated the keto-enol isomerism both in the gas phase and in the presence of water. For the gas-phase intramolecular mechanism we show that no other hydrogen-transfer reactions can compete with the simple keto-enol tautomerism. We obtain an intermolecular mechanism and remarkable participation of water when acetone is solvated by neutral water. The simulations reveal that C deprotonation is the kinetic bottleneck of the keto-enol transformation, in agreement with experimental observations. The most interesting finding is the formation of short H-bonded chains of water molecules that provide the route for proton transfer from the carbon to the oxygen atom of acetone. The mechanistic picture that emerged from the present study involves proton migration and emphasizes the importance of active solvent participation in tautomeric interconversion.

Journal Article↗
PubMed1999

Surface Charge Density of Silica Suspended in Water-Acetone Mixtures.

The net proton surface charge density of silica suspended in water-acetone mixtures was studied by potentiometric titration. LiCl and NaCl were used as background electrolytes at concentrations of 10(-1), 10(-2), and 10(-3) mol L-1. The results showed that acetone lowers the net proton surface charge density of silica and that the greater the decrease, the greater the acetone concentration. The surface charge density of silica also is very sensitive to the nature of the background electrolyte, LiCl producing much lower surface charge densities than NaCl. The concept of free energy of transfer (DeltaG0t) of an electrolyte between two different solvents was applied to explain the results in a qualitative manner. Copyright 1999 Academic Press.

Journal Article↗
PubMed2001

Direct determination of ultra-trace amounts of acetone by corona-discharge ion mobility spectrometry.

The capability of corona-discharge ion mobility spectrometry (CD-IMS) in the quantitative determination of acetone has been evaluated. Generally, in IMS the signal intensity of a product ion is not a linear function of the sample concentration. A linear calibration curve was, however, obtained by plotting ln(R0+/R0+-P+) against acetone concentration, where, R0+ is the original reactant ion density and P+ is the sum of all the product ion densities. The acetone detection limit was 60 ng m(-3) and its dynamic range was three orders of magnitude.

Journal Article↗
PubMed2003

Roles of tert-butyl formate, tert-butyl alcohol and acetone in the regulation of methyl tert-butyl ether degradation by Mycobacterium austroafricanum IFP 2012.

Mycobacterium austroafricanum IFP 2012 is a Gram-positive strain able to grow on methyl tert-butyl ether (MTBE) as a sole carbon and energy source. The effect of two downstream metabolites of MTBE, tert-butyl formate (TBF) and tert-butyl alcohol (TBA) on MTBE degradation was investigated using resting cells. The addition of low concentrations of TBF decreased the MTBE degradation rate by about 30%. In contrast, the addition of TBA did not have a significant effect on MTBE degradation rate, even at high concentrations; and it was also shown that TBA degradation occurred only once MTBE was exhausted. At neutral pH, TBF hydrolysis involved mainly an esterase-type activity regulated by the presence of TBA. The TBF degradation rate was about four times lower than the MTBE degradation rate. Furthermore, acetone was identified as an intermediate during TBA degradation. An acetone mono-oxygenase activity, inhibited by methimazole but not by acetylene, was suggested. It was different from the MTBE/TBA mono-oxygenase and, thus, acetone did not appear to compete with MTBE and TBA for the same enzyme. These new results show that the metabolic regulation of the early steps of MTBE degradation by M. austroafricanum IFP 2012 is complex, involving inhibition and competition phenomena.

Biodegradation, Environmental↗
PubMed1999

Selective clean-up applicable to aqueous acetone extracts for the determination of carbendazim and thiabendazole in fruits and vegetables by high-performance liquid chromatography with UV detection.

Fungicide residues in vegetables (benomyl, carbendazim, thiabendazole) are analyzed through a clean-up procedure that uses a portion of the aqueous acetone extract prepared for multiresidue methodology. A portion of the aqueous acetone extract (equivalent to 5 g of vegetables) is loaded onto an Extrelut-20 cartridge (the cartridge is filled with a coarse, large-pore diatomaceous material). Then, acetone is partially removed by an upward stream of nitrogen at 2l/min for 30 min. Benzimidazolic fungicides are recovered by percolating the cartridge with 100 ml of 0.1 M phosphoric acid solution, which also serves to convert benomyl to carbendazim. The percolating acid solution is drained on-line through a strong cation-exchange (SCX) solid-phase extraction cartridge with the aid of a slight vacuum. Benzimidazolic fungicides are retained on the SCX cartridge. The phosphoric acid solution is discarded together with the washings of the SCX cartridge, i.e., water followed by methanol-water (75:25), that remove unwanted coextractives. Finally, benzimidazolic fungicides are recovered by eluting the SCX cartridge with methanol-ammonium formate buffer (75:25). The final extract is then analyzed by reversed-phase HPLC with UV detection. Recoveries from crops such as apples, lettuce, strawberries and citrus fruits are generally greater than 80% and no interferences were observed. The clean-up is simple and straightforward, requires only disposable items, water solutions and a few milliliters of solvent and a minimum number of manipulations, and does not require concentration steps or electrical equipment.

Benzimidazoles↗
PubMed2004

On the road to a termolecular complex with acetone: a heterometallic supramolecular network [[Rh(2)(O(2)CCF(3))(4)].micro(2)-OCMe(2).[Cu(4)(O(2)CCF(3))(4)]].

A novel heterometallic supramolecular network [[Rh(2)(O(2)CCF(3))(4)].micro(2)-OCMe(2).[Cu(4)(O(2)CCF(3))(4)]](2)( infinity ) has been prepared by codeposition of the volatile mono(acetone) adduct [Rh(2)(O(2)CCF(3))(4).eta(1)-OCMe(2)](2) and copper(I) trifluoroacetate, [Cu(4)(O(2)CCF(3))(4)]. The product is of interest from the viewpoints of gas-phase supramolecular synthesis and a rare bridging coordination mode of acetone. It has been fully characterized by IR and NMR spectroscopy, elemental analysis, and X-ray diffraction. An X-ray structure revealed a layered 2D arrangement of the heterometallic [[Rh(2)(O(2)CCF(3))(4)].micro(2)-OCMe(2).[Cu(4)(O(2)CCF(3))(4)]] units built by axial intermolecular interactions of the open electrophilic Rh(II) and Cu(I) centers and O-atoms of neighboring carboxylate groups. The coordination of the acetone molecules within the [[Rh(2)(O(2)CCF(3))(4)].micro(2)-OCMe(2).[Cu(4)(O(2)CCF(3))(4)]] unit is asymmetric with the Rh-O and Cu-O distances being 2.2173(15) and 2.7197(17) A, respectively. This work shows the potential of gas-phase deposition that may provide additional possibilities in supramolecular synthesis by utilizing intermolecular interactions and coordination bonds in a new way compared with conventional solution chemistry.

Journal Article↗
PubMed1997

Mechanism of the Formation of Organic Derivatives of gamma-Zirconium Phosphate by Topotactic Reactions with Phosphonic Acids in Water and Water-Acetone Media.

The rates of the topotactic reactions between gamma-zirconium phosphate and phenylphosphonic acid in water and water-acetone mixtures at various temperatures were investigated. The slow rates of the process in aqueous medium or in water-acetone mixtures at temperatures lower than 50 degrees C were attributed to a slow interdiffusion of O(2)P(OH)(2)(-) and O(2)P(OH)(C(6)H(5))(-) groups in the interlayer region of gamma-ZrP. Similar to ion-exchange processes, the replacement begins in the external part of the interlayer region and progresses toward the central region with the formation of an advancing phase boundary. In water-acetone mixtures at temperatures higher than 60 degrees C an exfoliation of gamma-ZrP was found. Thus, the initial process is very fast since the substitution can take place directly on the surface of the exfoliated gamma-lamellae. However, after a certain degree of substitution, a flocculation of the colloidal dispersion, which slows down the rate of the further topotactic substitution, was observed. Some considerations on the topotactic substitution occurring on the surface of the exfoliated lamellae and on the mechanism of the diffusion of the exchanging species in the interlayer region are also reported.

Journal Article↗
PubMed2004

Tropopause chemistry revisited: HO2*-initiated oxidation as an efficient acetone sink.

Acetone is known to be a key species in the chemistry of the Upper Troposphere and Lower Stratosphere. In this theoretical study, using amply validated methodologies, the hitherto overlooked reaction of acetone with HO2* radicals is found to lead to a fast equilibrium (CH3)2C=O + HO2* right harpoon over left harpoon (CH3)2C(OH)OO*. At room temperature, this is shifted entirely to the left and thus of no consequence. However, near the tropopause (T </= 220 K), the equilibrium is shown to shift to the right to such an extent that the subsequent reaction of (CH3)2C(OH)OO* with (partly air-traffic-generated) NO becomes an effective acetone sink. This process finally results in acetic acid, thus explaining the great abundance of this important organic acid observed near the tropopause.

Journal Article↗
PubMed2000

Thermal decomposition reaction of acetone triperoxide in toluene solution

The thermal decomposition reaction of acetone cyclic triperoxide (3,3,6,6,9,9-hexamethyl-1,2,4,5,7,8-hexaoxacyclononane, ACTP) in the temperature range of 130.0-166.0 degrees C and an initial concentration of 0.021 M has been studied in toluene solution. The thermolysis follows first-order kinetic laws up to at least ca. 78% acetone triperoxide conversion. Under the experimental conditions, a radical-induced decomposition reaction as a competing mechanism may be dismissed, so the activation parameters correspond to the unimolecular thermal decomposition reaction of the ACTP molecule [delta H++ = 41.8 (+/- 1.6) kcal mol-1 and delta S++ = 18.5 (+/- 3.8) cal mol-1K-1]. Analysis of the reaction products are not enough to elucidate the real mechanism for the thermolysis of the acetone triperoxide in toluene solution.

Journal Article↗
PubMed2005

Computational study of the reaction of fluorine atom with acetone.

The reaction of F(2P) with acetone has been studied theoretically using ab initio quantum chemistry methods and transition state theory. The potential energy surface was calculated at the G3MP2 level using the MP2/6-311G(d,p) optimized structures. Additionally, to ensure the accuracy of the calculations, optimizations with either larger basis set (e.g., MP2/G3MP2Large) or higher level electron correlation [e.g., CCSD/ 6-311G(d,p)] were also performed. It has been revealed that the F + CH3C(O)CH3 reaction proceeds via two pathways: (1) the direct hydrogen abstraction of acetone by F gives the major products HF + CH3C(O)CH2; (2) the addition of F atom to the >C=O double bond of acetone and the subsequent C-C bond cleavage gives the minor products CH3 + CH3C(O)F. All other product channels are of no importance due to the occurrence of significant barriers. Both abstraction and addition appear to be barrierless processes. Variational transition state model and multichannel RRKM theory were employed to calculate the temperature- and pressure-dependent rate constants and branching ratios. The predicted rate constants for the abstraction channel and the yields of HF + CH3C(O)CH3 and CH3 + CH3C(O)F are both in good agreement with the experimental data at 295 K and 700 Torr. A negative temperature dependence of the overall rate constants was predicted at temperatures below 500 K.

Journal Article↗
PubMed2005

Determination of structure and energetics for gibbs surface adsorption layers of binary liquid mixture 1. Acetone + water.

The orientation, structure, and energetics of the vapor/acetone-water interface are studied with sum frequency generation vibrational spectroscopy (SFG-VS). We used the polarization null angle (PNA) method in SFG-VS to accurately determine the interfacial acetone molecule orientation, and we found that the acetone molecule has its C=O group pointing into bulk phase, one CH3 group pointing up from the bulk, and the other CH3 group pointing into the bulk phase. This well-ordered interface layer induces an antiparallel structure in the second layer through dimer formation from either dipolar or hydrogen bond interactions. With a double-layer adsorption model (DAM) and Langmuir isotherm, the adsorption free energies for the first and second layer are determined as deltaG degrees (ads,1) = - 1.9 +/- 0.2 kcal /mol and deltaG degrees (ads,2) = - 0.9 +/- 0.2 kcal /mol, respectively. Since deltaG degrees (ads,1) is much larger than the thermal energy kT = 0.59 kcal /mol, and deltaG degrees (ads,2) is close to kT, the second layer has to be less ordered. Without either strong dipolar or hydrogen bonding interactions between the second and the third layer, the third layer should be randomly thermalized as in the bulk liquid. Therefore, the thickness of the interface is not more than two layers thick. These results are consistent with previous MD simulations for the vapor/pure acetone interface, and undoubtedly provide direct microscopic structural evidences and new insight for the understanding of liquid and liquid mixture interfaces. The experimental techniques and quantitative analysis methodology used for detailed measurement of the liquid mixture interfaces in this report can also be applied to liquid interfaces, as well as other molecular interfaces in general.

Journal Article↗
PubMed2005

Structure of the acetone liquid-vapor interface as seen from Monte Carlo simulations.

The orientational order of the molecules at the liquid-vapor interface of acetone has been investigated by computer simulation. To fully describe the orientational preferences of the acetone molecules, the bivariate joint distribution of two independent orientational parameters has been determined at different layers of the interface. The strength of the orientational ordering of the interfacial molecules has been found to be liquid-like rather than crystal-like. The obtained results have revealed that the interfacial acetone molecules have dual orientational preferences. The main symmetry axis of the molecules declines by about 50-70 degrees from the interface normal axis, pointing toward the liquid phase in both of the preferred orientations. However, the plane of the molecules in the orientation preferred on the liquid side of the interface is perpendicular to the interfacial plane, whereas the other preferred orientation, which is present on the vapor side of the interface, corresponds to the alignment obtained from this orientation by an almost 90 degrees rotation around the main symmetry axis. Because the population of the liquid side is higher than that of the vapor side of the interface, the first of the two preferred orientations is the dominant alignment over the entire interface, in good agreement with recent experimental findings (Chen, H.; Gan, W.; Wu, B. H.; Wu, D.; Zhang, Z.; Wang, H. F. Chem. Phys. Lett. 2005, 408, 284).

Journal Article↗
PubMed2006

A photoelectron and TPEPICO investigation of the acetone radical cation.

The valence shell photoelectron spectrum, threshold photoelectron spectrum, and threshold photoelectron photoion coincidence (TPEPICO) mass spectra of acetone have been measured using synchrotron radiation. New vibrational progressions have been observed and assigned in the X 2B2 state photoelectron bands of acetone-h6 and acetone-d6, and the influence of resonant autoionization on the threshold electron yield has been investigated. The dissociation thresholds for fragment ions up to 31 eV have been measured and compared to previous values. In addition, kinetic modeling of the threshold region for CH3* and CH4 loss leads to new values of 78 +/- 2 kJ mol(-1) and 75 +/- 2 kJ mol(-1), respectively, for the 0 K activation energies for these two processes. The result for the methyl loss channel is in reasonable agreement with, but slightly lower than, that of 83 +/- 1 kJ mol(-1) derived in a recent TPEPICO study by Fogleman et al. The modeling accounts for both low-energy dissociation channels at two different ion residence times in the mass spectrometer. Moreover, the effects of the ro-vibrational population distribution, the electron transmission efficiency, and the monochromator band-pass are included. The present activation energies yield a Delta(f)H298 for CH3CO+ of 655 +/- 3 kJ mol(-1), which is 4 kJ mol(-1) lower than that reported by Fogleman et al. The present Delta(f)H298 for CH3CO+ can be combined with the Delta(f)H298 for CH2CO (-47.5 +/- 1.6 kJ mol(-1)) and H+ (1530 kJ mol(-1)) to yield a 298 K proton affinity for ketene of 828 +/- 4 kJ mol(-1), in good agreement with the value (825 kJ mol(-1)) calculated at the G2 level of theory. The measured activation energy for CH4 loss leads to a Delta(f)H298 (CH2CO+*) of 873 +/- 3 kJ mol(-1).

Journal Article↗