Temperature Dependence of Physical–Chemical Properties of Selected Chemicals of Environmental Interest. I. Mononuclear and Polynuclear Aromatic Hydrocarbons

Shiu, Wan Ying; Ma, Kuo-Ching

doi:10.1063/1.556055

Cited by 103 publications

(68 citation statements)

References 191 publications

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“…S4 and S5). Target concentrations were estimated from temperaturedependent solubility equations at 218C [36] and the appropriate dilution factor. The C final values were between 90 and 108% of the C target values for the five PAHs in the bioconcentration experiment, while the naphthalene concentrations were 104 to 111%, phenanthrene concentrations were 137 to 144%, and pyrene concentrations were 85 to 107% of the C target values in the toxicity experiment.…”

Section: Exposure Confirmationmentioning

confidence: 99%

“…The C final values were between 90 and 108% of the C target values for the five PAHs in the bioconcentration experiment, while the naphthalene concentrations were 104 to 111%, phenanthrene concentrations were 137 to 144%, and pyrene concentrations were 85 to 107% of the C target values in the toxicity experiment. The exceedance of the measured phenanthrene concentrations relative to calculated target values is most likely due to uncertainties in both the measured and the estimated concentrations of phenanthrene [36]. Nevertheless, the passive dosing system was considered to accurately control the targeted exposure and keep it constant during the entire test duration.…”

Section: Exposure Confirmationmentioning

confidence: 99%

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Uptake and toxicity of polycyclic aromatic hydrocarbons in terrestrial springtails—studying bioconcentration kinetics and linking toxicity to chemical activity

Schmidt

Smith

Holmstrup

et al. 2012

Enviro Toxic and Chemistry

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Abstract-Passive dosing applies a polymer loaded with test compound(s) to establish and maintain constant exposure in laboratory experiments. Passive dosing with the silicone poly(dimethylsiloxane) was used to control exposure of the terrestrial springtail Folsomia candida to six polycyclic aromatic hydrocarbons (PAHs) in bioconcentration and toxicity experiments. Folsomia candida could move freely on the PAH-loaded silicone, resulting in exposure via air and direct contact. The bioconcentration kinetics indicated efficient uptake of naphthalene, anthracene, and pyrene through air and (near) equilibrium partitioning of these PAHs to lipids and possibly the waxy layer of the springtail cuticle. Toxicities of naphthalene, phenanthrene, and pyrene were related to chemical activity, which quantifies the energetic level and drives spontaneous processes including diffusive biouptake. Chemical activity-response relationships yielded effective lethal chemical activities (La50s) well within the expected range for baseline toxicity (0.01-0.1). Effective lethal body burdens for naphthalene and pyrene exceeded the expected range of 2 to 8 mmol kg À1 fresh weight, which again indicated the waxy layer to be a sorbing phase. Finally, chemical activities were converted into equilibrium partitioning concentrations in lipids yielding effective lethal concentrations for naphthalene and phenanthrene in good correspondence with the lethal membrane burden for baseline toxicity (40-160 mmol kg À1 lipid). Passive dosing was a practical approach for tightly controlling PAH exposure, which in turn provided new experimental possibilities and findings. Environ. Toxicol. Chem. 2013;32:361-369. # 2012 SETAC

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Section: Exposure Confirmationmentioning

confidence: 99%

Section: Exposure Confirmationmentioning

confidence: 99%

Uptake and toxicity of polycyclic aromatic hydrocarbons in terrestrial springtails—studying bioconcentration kinetics and linking toxicity to chemical activity

Schmidt

Smith

Holmstrup

et al. 2012

Enviro Toxic and Chemistry

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“…7 in comparison with experimental data. 29,37,[70][71][72]76,77 All computed excess solvation free energies are summarized in Table I.…”

Section: B Naphthalene: Excess Solvation Free Energymentioning

confidence: 99%

Computational methodology for solubility prediction: Application to the sparingly soluble solutes

Totton

Frenkel

2017

The Journal of Chemical Physics

102

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The solubility of a crystalline substance in the solution can be estimated from its absolute solid free energy and excess solvation free energy. Here, we present a numerical method, which enables convenient solubility estimation of general molecular crystals at arbitrary thermodynamic conditions where solid and solution can coexist. The methodology is based on standard alchemical free energy methods, such as thermodynamic integration and free energy perturbation, and consists of two parts: (1) systematic extension of the Einstein crystal method to calculate the absolute solid free energies of molecular crystals at arbitrary temperatures and pressures and (2) a flexible cavity method that can yield accurate estimates of the excess solvation free energies. As an illustration, via classical Molecular Dynamic simulations, we show that our approach can predict the solubility of OPLS-AA-based (Optimized Potentials for Liquid Simulations All Atomic) naphthalene in SPC (Simple Point Charge) water in good agreement with experimental data at various temperatures and pressures. Because the procedure is simple and general and only makes use of readily available open-source software, the methodology should provide a powerful tool for universal solubility prediction.

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“…Increasing PAH alkylation was found to associate with increasing aqueous exposure of carbonaceous chondrite parent bodies (19). This trend can be explained by the higher relative solubility and vapor pressure of simple PAHs versus their alkylated counterparts (22). Thus, PAHs with less alkylation migrate more effectively, causing their preferential chromatographic separation and removal (23).…”

Section: Review Of L 2 Ms For the Study Of Extraterrestrial Materialsmentioning

confidence: 92%

Laser mass spectrometric detection of extraterrestrial aromatic molecules: Mini-review and examination of pulsed heating effects

Spencer

Hammond

Zare

2008

Proc. Natl. Acad. Sci. U.S.A.

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Laser mass spectrometry is a powerful tool for the sensitive, selective, and spatially resolved analysis of organic compounds in extraterrestrial materials. Using microprobe two-step laser mass spectrometry ( L 2 MS), we have explored the organic composition of many different exogenous materials, including meteorites, interplanetary dust particles, and interstellar ice analogs, gaining significant insight into the nature of extraterrestrial materials. Recently, we applied L 2 MS to analyze the effect of heating caused by hypervelocity particle capture in aerogel, which was used on the NASA Stardust Mission to capture comet particles. We show that this material exhibits complex organic molecules upon sudden heating. Similar pulsed heating of carbonaceous materials is shown to produce an artifactual fullerene signal. We review the use of L 2 MS to investigate extraterrestrial materials, and we discuss its recent application to characterize the effect of pulsed heating on samples of interest. (not from Earth), including meteorites, interplanetary dust particles (IDPs), and cometary coma dust, is a fascinating endeavor, and its pursuit can significantly increase our knowledge of planetary formation and interstellar chemistry. Several factors make this task challenging, including sample acquisition in a manner that does not alter compounds and analysis of micrometer-scale samples. Mass spectrometry (MS) offers one means of meeting these criteria. In the past, MS instruments have flown on missions to outer space and the surrounding planets. Notably, the NASA Viking Landers, which touched down on Mars in 1976, used gas chromatography followed by MS to gain the first analysis of the Martian atmosphere (1). MS investigations in space have enabled the understanding that planets exchange material and, in particular, that Earth has received meteorites from the moon and Mars. Much information about our surroundings has been gained by the MS analysis of extraterrestrial materials.Laser MS techniques have particular utility when analyzing low concentrations of organic compounds on complex surfaces and particulates, which are often encountered with extraterrestrial materials. In general, these techniques are able to perform spatially resolved, micrometer-scale surface analyses and have achieved sensitivities in the subattomole regime (2). Most commercial laser MS instrumentation uses one laser pulse, to both thermally desorb surface material and ionize resulting gaseous compounds. A matrix is often added to the sample to facilitate desorption, such as in matrix-assisted laser desorption/ionization (MALDI) (3, 4). Less widespread, because of an increased complexity and specificity, are laser MS techniques that use two lasers, one for sample desorption and one for ionization (2). This two-step laser MS can be used to selectively detect specific organic compound classes with high sensitivity and does not require matrix addition. Only femtograms of surface material are removed during desorption, minimally altering the sample and pe...

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Temperature Dependence of Physical–Chemical Properties of Selected Chemicals of Environmental Interest. I. Mononuclear and Polynuclear Aromatic Hydrocarbons

Cited by 103 publications

References 191 publications

Uptake and toxicity of polycyclic aromatic hydrocarbons in terrestrial springtails—studying bioconcentration kinetics and linking toxicity to chemical activity

Uptake and toxicity of polycyclic aromatic hydrocarbons in terrestrial springtails—studying bioconcentration kinetics and linking toxicity to chemical activity

Computational methodology for solubility prediction: Application to the sparingly soluble solutes

Laser mass spectrometric detection of extraterrestrial aromatic molecules: Mini-review and examination of pulsed heating effects

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