Sierra Rayne
Comparative semiempirical, ab initio, and DFT study on the thermodynamic properties of linear and branched PFSA/Fs, PFCA/Fs, and perhydroalkyl sulfonic acids, alkanes, and alcohols
A systematic and comprehensive semiempirical, Hartree-Fock (HF) ab initio, and B3LYP density functional theory (DFT) study was conducted on the relative thermodynamic properties of various linear a…
Received 31 October 2009 17:11 UTC; Posted 02 November 2009
Posted to: Chemistry, Earth & Environment
Performance of the ALOGPS 2.1 program for octanol-water partition coefficient prediction with organic chemicals on the Canadian Domestic Substances List
The KOWWIN and ALOGPS octanol-water partition coefficient (Kow) estimation software programs were compared for their capacity to accurately predict log Kow values of 1596 organic compounds on t…
Received 21 October 2009 04:30 UTC; Posted 21 October 2009
Posted to: Chemistry, Pharmacology, Earth & Environment
Theoretical studies on the pKa values of perfluoroalkyl carboxylic acids: Non-helical conformation acidity constants for n-perfluorooctanoic acid (n-PFOA)
A molecular mechanics force field method (MMFF94) systematic rotor conformational search was conducted on the well known environmental contaminant n-perfluorooctanoic acid (n-PFOA). The MMFF94 con…
Received 08 October 2009 03:17 UTC; Posted 08 October 2009
Posted to: Chemistry, Earth & Environment
Theoretical studies on the pKa values of perfluoroalkyl carboxylic acids: Chain helicity
Semiempirical, ab initio, and density functional theory (DFT) studies were conducted on a homologous series of straight chain perfluoroalkyl carboxylic acids (PFCAs) ranging in chain length from C~...
Received 06 October 2009 04:37 UTC; Posted 06 October 2009
Posted to: Chemistry, Earth & Environment
Modeling the hydrolysis of perfluorinated compounds containing carboxylic and phosphoric acid ester functions, alkyl iodides, and sulfonamide groups
Temperature dependent rate constants were estimated for the acid- and base-catalyzed and neutral hydrolysis reactions of perfluorinated telomer acrylates (FTAcrs) and phosphate esters (FTPEs), and …
Received 08 September 2009 02:37 UTC; Posted 08 September 2009
Posted to: Chemistry, Earth & Environment
Congener specific organic carbon normalized soil and sediment-water partitioning coefficients for the C1 through C8 perfluoroalkyl carboxylic and sulfonic acids
Organic carbon normalized soil and sediment-water partitioning coefficients (Koc) were estimated for all C1 through C8 perfluoroalkyl carboxylic (PFCA) and sulfonic (PFSA) acid congeners. The…
Received 06 June 2009 02:02 UTC; Posted 08 June 2009
Posted to: Chemistry, Earth & Environment
A comparative assessment of octanol-water partitioning and distribution constant estimation methods for perfluoroalkyl carboxylates and sulfonates
New experimental data is available in the literature regarding the octanol-water distribution behavior of representative straight chain perfluoroalkyl carboxylate (PFCA) and sulfonate (PFSA) congen…
Received 29 May 2009 05:45 UTC; Posted 01 June 2009
Posted to: Chemistry, Earth & Environment
An assessment of organic solvent based equilibrium partitioning methods for predicting the bioconcentration behavior of perfluorinated sulfonic acids, carboxylic acids, and sulfonamides
SPARC, KOWWIN, and ALOGPS octanol-water partitioning (log Kow) and distribution (log D) constants were calculated for all C1 through C8 and the straight chain C9 through C15 perfluoroalky…
Received 16 May 2009 02:26 UTC; Posted 18 May 2009
Posted to: Chemistry, Earth & Environment
Projected Climate Change Impacts on Grape Growing in the Okanagan Valley, British Columbia, Canada
A statistical analysis was conducted on long-term climate records in the Okanagan Valley wine grape growing region of British Columbia, Canada. No observable trends for average annual temperatures …
Received 23 April 2009 17:38 UTC; Posted 24 April 2009
Posted to: Earth & Environment
Examining the PM6 semiempirical method for pKa prediction across a wide range of oxyacids
The pKa estimation ability of the semiempirical PM6 method was evaluated across a broad range of oxyacids and compared to results obtained using the SPARC software program. Compound classes under…
Received 25 March 2009 17:24 UTC; Posted 26 March 2009
Posted to: Chemistry, Pharmacology, Earth & Environment
Contaminant Trapping Behind Large Dams: A Mini-Review
It appears likely that the installation of many large dams on major rivers worldwide over the past century has led to large and complex contaminant loadings becoming trapped in the sediments behind…
Received 21 March 2009 18:25 UTC; Posted 24 March 2009
Posted to: Earth & Environment
ADME/Tox WEB in silico predictions of longer chain perfluoroalkyl carboxylic acid pKa values are more accurate than other computational methods
Perfluoroalkyl carboxylates are contaminants whose environmental fate and toxicological effects are of broad interest within the academic, industrial, and governmental science and regulatory commun…
Received 09 March 2009 03:41 UTC; Posted 10 March 2009
Posted to: Chemistry, Pharmacology, Earth & Environment
Extending the semi-empirical PM6 method for carbon oxyacid pKa prediction to sulfonic acids: Application towards congener-specific estimates for the environmentally and toxicologically relevant C1 through C8 perfluoroalkyl derivatives
A positive bias in the semi-empirical PM6 method for estimating pKa values of sulfonic acids was corrected by a correlation developed between non-adjusted PM6 pKa values and the corresponding exper…
Received 05 March 2009 00:53 UTC; Posted 06 March 2009
Posted to: Chemistry, Earth & Environment
Biological Activities of Extracts from Sumac (Rhus spp.): A Review
Sumac is the common name for a genus (Rhus) that contains over 250 individual species of flowering plants in the family Anacardiaceae. These plants are found in temperate and tropical regions world…
Received 06 August 2007 22:12 UTC; Posted 07 August 2007
Posted to: Chemistry, Pharmacology, Plant Biology
Rapid Dissolution of Lignocellulosic Plant Materials in an Ionic Liquid
Concerns regarding the non-renewable nature of, and pollution from, petroleum derived energy and commercial products has led to the concept of a biomass economy. As part of this vision for a societ…
Received 07 August 2007 03:39 UTC; Posted 07 August 2007
Posted to: Chemistry, Earth & Environment, Plant Biology
Grapevines (Vitis spp.) as Components of the North American Prairie Biomass Economy: High-Value Phytochemicals, Platform Chemicals, and Bioenergy
Grapevines (Vitis spp.) offer the potential for contributing to the North American prairie biomass based economy. While these regions are too cold for the traditional V. vinifera wine grape species…
Received 19 September 2008 00:55 UTC; Posted 19 September 2008
Posted to: Chemistry, Earth & Environment
Congener-Specific Numbering Systems for the Environmentally Relevant C4 through C8 Perfluorinated Homologue Groups of Alkyl Sulfonates, Carboxylates, Telomer Alcohols and Acids, and Their Derivatives
We introduce a congener-specific numbering system for the C4 through C8 perfluorinated homologue groups of alkyl sulfonates, carboxylates, telomer alcohols and acids, and their derivatives. Increas…
Received 31 July 2008 04:31 UTC; Posted 05 August 2008
Posted to: Chemistry, Earth & Environment
Predicting the Congener-Specific Environmental Behaviour of Perfluorinated Acid Contaminants Using Semi-Empirical Computational Methods
Perfluorinated acids (PFAs) are contaminants detected worldwide in a range of abiotic and biotic environmental matrices. The two major classes of PFAs include the perfluorinated carboxylic acids (P…
Received 08 June 2008 20:48 UTC; Posted 10 June 2008
Posted to: Chemistry, Earth & Environment
Potential role of 2,2’-biphenylquinones in the carcinogenic/anti-cancer activity of dioxins
Modes of carcinogenicity for the well-known environmental contaminant 2,3,7,8-tetrachlorodibenzo-p-dioxin (TCDD) have been investigated over the past several decades. However, the mechanisms underl…
Received 30 May 2008 03:57 UTC; Posted 31 May 2008
Concentrations of Polychlorinated Biphenyls (PCBs), Polychlorinated Dibenzo-p-dioxins and Furans (PCDD/Fs), and Polybrominated Diphenyl Ethers (PBDEs) as Functions of Sample Depth in Killer Whale (Orcinus orca) Blubber
Concentrations of polychlorinated biphenyls (PCBs), polychlorinated dibenzo-p-dioxins and dibenzofurans (PCDD/Fs), and polybrominated diphenyl ethers (PBDEs) were examined as a function of depth in…
Received 07 August 2007 03:44 UTC; Posted 10 August 2007
Posted to: Chemistry, Ecology, Earth & Environment
Sustainability and Environmental Chemistry in Semi-Arid/Arid Regions: A Unique Research Opportunity with Global Implications
Dr. Sierra Rayne will be speaking on the interplay of sustainability and environmental chemistry in semi-arid and arid regions worldwide. Drawing on his previous, current, and proposed research on …
Received 12 August 2007 05:50 UTC; Posted 15 August 2007
Posted to: Chemistry, Earth & Environment
Review of the Carbon Dioxide Splitting Patent Literature
Increasing concentrations of carbon dioxide in the atmosphere have stimulated significant global research and development efforts regarding the reduction in emissions from all point and non-point s…
Received 29 March 2008 18:43 UTC; Posted 01 April 2008
Posted to: Chemistry, Earth & Environment
Chlorinated Diphenyl Ethers in Sediments, Biota, and the Water Column from Coastal British Columbia, Canada
Polychlorinated diphenyl ethers (PCDEs) are impurities in technical chlorophenol mixtures, are used as dielectric fluids in capacitors and as herbicides, antiseptics, food preservatives, and papers…
Received 12 August 2007 06:11 UTC; Posted 18 August 2007
Posted to: Chemistry, Earth & Environment
Trichoderma reesei derived cellulase activity in three N,N-dimethylethanolammonium akylcarboxylate ionic liquids
The activity and denaturation extent of cellulase from Trichoderma reesei (E.C. # 3.2.1.4) was investigated in three representative N,N-dimethylethanolammonium akylcarboxylate ionic liquids. Signif…
Received 06 August 2007 23:27 UTC; Posted 07 August 2007
Posted to: Biotechnology, Chemistry
Thermal Carbon Dioxide Splitting: A Summary of the Peer-Reviewed Scientific Literature
Increasing concentrations of carbon dioxide (CO2) in the atmosphere have stimulated significant global research and development efforts regarding the reduction in CO2 emissions from all point a…
Received 22 April 2008 03:54 UTC; Posted 22 April 2008
Posted to: Chemistry, Earth & Environment
Potential Impacts of Tailings and Tailings Cover Fertilization on Arsenic Mobility in Surface and Ground Waters
A number of mining sites worldwide, particularly gold mines, have tailings management facilities (TMFs) that contain high levels of arsenic. Current closed mine site regulatory agencies tend to pre…
Received 29 March 2008 21:32 UTC; Posted 31 March 2008
Posted to: Chemistry, Earth & Environment
High-Value Phytochemicals from Grape Cane Waste: Potential Value-Added Viticultural Sources of Trans-Resveratrol and Trans-e-Viniferin with Medicinal and Anti-Phytopathogenic Applications
Grape canes as agricultural waste from commercial viticultural activities represent a potentially important source of the well-known medicinal and anti-phytopathogenic stilbene compounds trans-resv…
Received 07 August 2007 01:49 UTC; Posted 07 August 2007
Posted to: Biotechnology, Chemistry, Pharmacology, Earth & Environment
