Kaya Forest
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
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
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
