Modeling the hydrolysis of perfluorinated compounds containing carboxylic and phosphoric acid ester functions and sulfonamide groups

Carboxylic acid ester hydrolysis rate constants for food and beverage aroma compounds

“…Acid‐ (k A ) and base‐ (k B ) catalysed and neutral (k N ) hydrolysis rate constants in pure water at 25°C were calculated using the hydrolysis module in the SPARC software programme . Previous work has benchmarked the accuracy of this software program for estimating k A , k B , and k N for carboxylic acid ester hydrolysis rates across a broad range of organic compounds, finding excellent agreement between experimental and predicted data.…”

Carboxylic acid ester hydrolysis rate constants for food and beverage aroma compounds

“…Acid‐ (k A ) and base‐ (k B ) catalysed and neutral (k N ) hydrolysis rate constants in pure water at 25°C were calculated using the hydrolysis module in the SPARC software programme . Previous work has benchmarked the accuracy of this software program for estimating k A , k B , and k N for carboxylic acid ester hydrolysis rates across a broad range of organic compounds, finding excellent agreement between experimental and predicted data.…”

Detection of Organochlorine Pesticides in Contaminated Marine Environments via Cyclodextrin-Promoted Fluorescence Modulation

“…Quantifiable differences between locations used for water sampling were determined via GC–MS analysis. All water samples tested showed peaks that corresponded to long-chain alkanes, 54 fatty acids, 55 and amides 56 which are commonly found in marine environments ( Figure 4 ). Notably, Arcadia Lake showed the highest number of peaks, indicating the largest number of organic compounds, and greatest intensity of peaks, indicating the highest concentrations of each of those compounds.…”

Presence and Partitioning Behavior of Polyfluorinated Iodine Alkanes in Environmental Matrices around a Fluorochemical Manufacturing Plant: Another Possible Source for Perfluorinated Carboxylic Acids?

“…However, although there are similarities in physical-chemical properties between these PFIs and some PFC precursors such as FTOHs and N-alkyl perfluorooctane sulfonamides, to our knowledge, only a few studies have reported the transformation pathways of PFIs through degradation processes such as hydrolysis and photolysis in the environment. Rayne and co-workers were the first to consider both the SN 1 and SN 2 abiotic hydrolysis reaction mechanisms of FTIs and showed that both the temperature and pH were key factors to the hydrolysis dynamics (35). In considering marine and landfill conditions (typically 0-40°C , pH 4-9), FTI half-lives were estimated to be between 10 and 1000 days and the hydrolysis product formation might be important in aquatic systems, while it was considered to be negligible in the atmosphere.…”

Carboxylic acid ester hydrolysis rate constants for food and beverage aroma compounds

“…Acid‐ (k A ) and base‐ (k B ) catalysed and neutral (k N ) hydrolysis rate constants in pure water at 25°C were calculated using the hydrolysis module in the SPARC software programme . Previous work has benchmarked the accuracy of this software program for estimating k A , k B , and k N for carboxylic acid ester hydrolysis rates across a broad range of organic compounds, finding excellent agreement between experimental and predicted data.…”

Detection of Organochlorine Pesticides in Contaminated Marine Environments via Cyclodextrin-Promoted Fluorescence Modulation

“…Quantifiable differences between locations used for water sampling were determined via GC–MS analysis. All water samples tested showed peaks that corresponded to long-chain alkanes, 54 fatty acids, 55 and amides 56 which are commonly found in marine environments ( Figure 4 ). Notably, Arcadia Lake showed the highest number of peaks, indicating the largest number of organic compounds, and greatest intensity of peaks, indicating the highest concentrations of each of those compounds.…”

Presence and Partitioning Behavior of Polyfluorinated Iodine Alkanes in Environmental Matrices around a Fluorochemical Manufacturing Plant: Another Possible Source for Perfluorinated Carboxylic Acids?

“…However, although there are similarities in physical-chemical properties between these PFIs and some PFC precursors such as FTOHs and N-alkyl perfluorooctane sulfonamides, to our knowledge, only a few studies have reported the transformation pathways of PFIs through degradation processes such as hydrolysis and photolysis in the environment. Rayne and co-workers were the first to consider both the SN 1 and SN 2 abiotic hydrolysis reaction mechanisms of FTIs and showed that both the temperature and pH were key factors to the hydrolysis dynamics (35). In considering marine and landfill conditions (typically 0-40°C , pH 4-9), FTI half-lives were estimated to be between 10 and 1000 days and the hydrolysis product formation might be important in aquatic systems, while it was considered to be negligible in the atmosphere.…”

Carboxylic acid ester hydrolysis rate constants for food and beverage aroma compounds

“…Acid‐ (k A ) and base‐ (k B ) catalysed and neutral (k N ) hydrolysis rate constants in pure water at 25°C were calculated using the hydrolysis module in the SPARC software programme . Previous work has benchmarked the accuracy of this software program for estimating k A , k B , and k N for carboxylic acid ester hydrolysis rates across a broad range of organic compounds, finding excellent agreement between experimental and predicted data.…”

Detection of Organochlorine Pesticides in Contaminated Marine Environments via Cyclodextrin-Promoted Fluorescence Modulation

“…Quantifiable differences between locations used for water sampling were determined via GC–MS analysis. All water samples tested showed peaks that corresponded to long-chain alkanes, 54 fatty acids, 55 and amides 56 which are commonly found in marine environments ( Figure 4 ). Notably, Arcadia Lake showed the highest number of peaks, indicating the largest number of organic compounds, and greatest intensity of peaks, indicating the highest concentrations of each of those compounds.…”

Presence and Partitioning Behavior of Polyfluorinated Iodine Alkanes in Environmental Matrices around a Fluorochemical Manufacturing Plant: Another Possible Source for Perfluorinated Carboxylic Acids?

“…However, although there are similarities in physical-chemical properties between these PFIs and some PFC precursors such as FTOHs and N-alkyl perfluorooctane sulfonamides, to our knowledge, only a few studies have reported the transformation pathways of PFIs through degradation processes such as hydrolysis and photolysis in the environment. Rayne and co-workers were the first to consider both the SN 1 and SN 2 abiotic hydrolysis reaction mechanisms of FTIs and showed that both the temperature and pH were key factors to the hydrolysis dynamics (35). In considering marine and landfill conditions (typically 0-40°C , pH 4-9), FTI half-lives were estimated to be between 10 and 1000 days and the hydrolysis product formation might be important in aquatic systems, while it was considered to be negligible in the atmosphere.…”