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Title: Towards a predictive model for polycyclic aromatic hydrocarbon dimerization propensity

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Journal Article: Publisher's Accepted Manuscript
Journal Name:
Proceedings of the Combustion Institute
Additional Journal Information:
Journal Volume: 35; Journal Issue: 2; Related Information: CHORUS Timestamp: 2017-05-17 09:45:41; Journal ID: ISSN 1540-7489
Country of Publication:
United States

Citation Formats

Lowe, Jeffrey S., Lai, Jason Y. W., Elvati, Paolo, and Violi, Angela. Towards a predictive model for polycyclic aromatic hydrocarbon dimerization propensity. United States: N. p., 2015. Web. doi:10.1016/j.proci.2014.06.142.
Lowe, Jeffrey S., Lai, Jason Y. W., Elvati, Paolo, & Violi, Angela. Towards a predictive model for polycyclic aromatic hydrocarbon dimerization propensity. United States. doi:10.1016/j.proci.2014.06.142.
Lowe, Jeffrey S., Lai, Jason Y. W., Elvati, Paolo, and Violi, Angela. 2015. "Towards a predictive model for polycyclic aromatic hydrocarbon dimerization propensity". United States. doi:10.1016/j.proci.2014.06.142.
title = {Towards a predictive model for polycyclic aromatic hydrocarbon dimerization propensity},
author = {Lowe, Jeffrey S. and Lai, Jason Y. W. and Elvati, Paolo and Violi, Angela},
abstractNote = {},
doi = {10.1016/j.proci.2014.06.142},
journal = {Proceedings of the Combustion Institute},
number = 2,
volume = 35,
place = {United States},
year = 2015,
month = 1

Journal Article:
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Publisher's Version of Record at 10.1016/j.proci.2014.06.142

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Cited by: 10works
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  • In the investigation of chemical pollutions, such as PAHs (Polycyclic Aromatic Hydrocarbons) at low concentration in aqueous medium, surface-enhanced Raman scattering (SERS) stands for an alternative to the inherent low cross-section of normal Raman scattering. Indeed, SERS is a very sensitive spectroscopic technique due to the excitation of the surface plasmon modes of the nanostructured metallic film.
  • A new IR emission feature at 1905/cm (5.25 microns) has been discovered in the spectrum of BD + 30 deg 3639. This feature joins the family of well-known IR emission features at 3040, 2940, 1750, 1610, 1310, 1160, and 890/cm. The origin of this new feature is discussed and it is assigned to an overtone or combination band involving C-H bending modes of polycyclic aromatic hydrocarbons (PAHs). Laboratory work suggests that spectral studies of the 2000-1650/cm region may be very useful in elucidating the molecular structure of interstellar PAHs. The new feature, in conjunction with other recently discovered spectral structures,more » suggests that the narrow IR emission features originate in PAH molecules rather than large carbon grains. 35 refs.« less
  • Four sediment cores were collected from the lower Fox River, Wisconsin, USA, to identify possible sources of polycyclic aromatic hydrocarbons (PAHs) using a chemical mass balance model. The cores, which were obtained in 1995 from areas close to Green Bay, Wisconsin, USA, had total PAH concentrations between 19.3 and 0.34 ppm. To determine historical trends of PAH inputs, {sup 210}Pb and {sup 137}Cs dating was used, and elemental carbon particle analysis was done to characterize particles from the combustion of coal, wood, and petroleum. Source fingerprints were taken from the literature. Their results indicate that coke oven emissions, highway dust,more » coal gasification, and wood burning are likely sources of PAHs in the lower Fox River. Coke oven emissions are in the range of 40 to 90% of total PAHs, and this fraction decreases from 1930 to 1990, except in core Fox River-A (FR-A). The overall highway dust (HWY) contribution is between 10 and 75%, and this fraction increases from 1930 to present, except in core FR-A. The wood burning (WB) contribution is less than 7% in cores FR-B, FR-C, and FR-D. In core FR-A, a maximum ({approximately}23%) is found around 1960. The contribution of wood burning has changed from less than 6% in 1950 to between 3 and 10% in 1995. Evidence of aerobic biodegradation or photolysis in the sediment of phenanthrene, with a half-life of approximately 0.5 years has been found at the site of core FR-D, which is the shallowest (1.1 m) of the four core sites.« less
  • Polycyclic aromatic hydrocarbons (PAHs) are present in the environment as complex mixtures with components that have diverse carcinogenic potencies and mostly unknown interactive effects. Non-additive PAH interactions have been observed in regulation of cytochrome P450 (CYP) gene expression in the CYP1 family. To better understand and predict biological effects of complex mixtures, such as environmental PAHs, an 11 gene input-1 gene output fuzzy neural network (FNN) was developed for predicting PAH-mediated perturbations of dermal Cyp1b1 transcription in mice. Input values were generalized using fuzzy logic into low, medium, and high fuzzy subsets, and sorted using k-means clustering to create Mamdanimore » logic functions for predicting Cyp1b1 mRNA expression. Model testing was performed with data from microarray analysis of skin samples from FVB/N mice treated with toluene (vehicle control), dibenzo[def,p]chrysene (DBC), benzo[a]pyrene (BaP), or 1 of 3 combinations of diesel particulate extract (DPE), coal tar extract (CTE) and cigarette smoke condensate (CSC) using leave-one-out cross-validation. Predictions were within 1 log{sub 2} fold change unit of microarray data, with the exception of the DBC treatment group, where the unexpected down-regulation of Cyp1b1 expression was predicted but did not reach statistical significance on the microarrays. Adding CTE to DPE was predicted to increase Cyp1b1 expression, whereas adding CSC to CTE and DPE was predicted to have no effect, in agreement with microarray results. The aryl hydrocarbon receptor repressor (Ahrr) was determined to be the most significant input variable for model predictions using back-propagation and normalization of FNN weights. - Highlights: ► Tested a model to predict PAH mixture-mediated changes in Cyp1b1 expression ► Quantitative predictions in agreement with microarrays for Cyp1b1 induction ► Unexpected difference in expression between DBC and other treatments predicted ► Model predictions for combining PAH mixtures in agreement with microarrays ► Predictions highly dependent on aryl hydrocarbon receptor repressor expression.« less
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