Based on QSPR of alcohol and ether organic compounds in water,geometrical optimization and electrostatic potential calculations were performed at the HF/6-31G＊ level for 73 alcohol and ether organic compounds.Linear ...Based on QSPR of alcohol and ether organic compounds in water,geometrical optimization and electrostatic potential calculations were performed at the HF/6-31G＊ level for 73 alcohol and ether organic compounds.Linear relationships between infinite dilution activity coef-ficient（lnγ∞） of alcohols and ethers in water and theoretical descriptors of the molecular structure were established by multiple regression method.The result shows that the parameters derived from molecular electrostatic potential together with molecular surface area can be preferably used to express the quantitative structure-lnγ∞ relationship of alcohols and ethers in water.This reveals that this model has good predictive capabilities（RCV=0.969）.The molecular electrostatic potential has also been proved to have the general applicability in QSPR model of alcohol and ether organic compounds about γ∞ in water.The QSPR model established may provide a new powerful method for predicting γ∞ of organic compounds in aqueous systems.展开更多
There is extensive worldwide use for the social consumption of alcohol. Abuse of alcohol causes substantial personal, psychological and medical health issues. In addition, there are significant national economic costs...There is extensive worldwide use for the social consumption of alcohol. Abuse of alcohol causes substantial personal, psychological and medical health issues. In addition, there are significant national economic costs from lost productivity. However, there are limited pharmaceutical drugs for the treatment of alcohol overuse. Historically, many cultures have used herbs and other natural compounds to reduce problematic alcohol induced behaviour but the evidence is anecdotal. This study investigated if a natural compound formula (RM88) that was developed could reduce blood alcohol concentration (BAC) in a controlled case series. Thirteen subjects (5 males, 8 females, age range 18 to 85 years) completed 16 paired sessions of alcohol only versus RM88 with alcohol. Subjects consumed one to three standard drinks of beer, wine or spirits (14.7 to 29.4 gm alcohol). Measurements were made by a fuel cell breathalyzer for a period of 90 minutes. Summated BAC showed a reduction in 94% (15/16) of paired test sessions (BAC reduction range 23% - 79%, mean 50.9% ± 16.5%, p = 0.0005). Data normalized to 20 gm alcohol (two standard drinks) showed a significance of p = 0.00026. One subject on prednisone and hydroxychloroquine drugs had increased BAC from RM88. The average reduction</span><span style="font-family:Verdana;">s</span><span style="font-family:Verdana;"> of BAC for the beverages w</span><span style="font-family:Verdana;">ere</span><span style="font-family:Verdana;"> spirits 34% (n = 3), beer 36% (n = 3), and wine 52% (n = 10). RM88 showed that this combination of natural compounds was very effective in reducing maximal peak concentrations of alcohol.展开更多
<span style="font-family:'';font-size:10pt;"><span style="font-size:12px;font-family:Verdana;">Pathogenic spore-forming bacteria pose high risks to healthcare settings, as well ...<span style="font-family:'';font-size:10pt;"><span style="font-size:12px;font-family:Verdana;">Pathogenic spore-forming bacteria pose high risks to healthcare settings, as well as in the food and beverage industries. We reported recently that novel alcohol-based formulations containing plant-derived compounds, including epigallocatechin-3-gallate-palmitate (EGCG-P), a green tea polyphenol ester, provide > 99.99% inactivation of bacterial spores within 60 sec. Based on recently published data from our group and others, we hypothesize that a combination of EGCG-P and alcohol formulated with other plant-derived ingredients would achieve high sporicidal efficacy against a wide spectrum of bacterial spores and can provide novel hand hygiene methods against bacterial spores without toxicity. The objectives of the current study were to optimize </span><span style="font-size:12px;font-family:Verdana;">two novel formulations with combinations of glycerol, citric acid, and EGCG-P</span><span style="font-size:12px;font-family:Verdana;"> to increase sporicidal activity and explore the rapid inactivation mechanisms and suitability for sporicidal products with broad-spectrum activities against aerobic and anaerobic bacterial spores. Methods included suspension testing of two formulations against spores from </span><i><span style="font-size:12px;font-family:Verdana;">Bacillus cereus</span></i><span style="font-size:12px;font-family:Verdana;"> and </span><i><span style="font-size:12px;font-family:Verdana;">Clostridium sporogenes</span></i><span style="font-size:12px;font-family:Verdana;">, quantification of spore germination, and scanning electron microscopy. The results demonstrated that these novel formulations were able to reduce spore germination by >99.999% after 30 sec exposure in </span><span style="font-size:12px;font-family:Verdana;">suspension tests, and rapidly caused physical damage to the spores. Additional</span></span><span style="font-family:'';font-size:10pt;"> </span><span style="line-height:1.5;font-family:Verdana;">studies</span><span style="font-family:'';font-size:10pt;"> </span><span style="line-height:1.5;font-family:Verdana;">are </span><span style="line-height:1.5;font-family:Verdana;">warranted to determine the suitability of the novel formulations for future hand hygiene use.展开更多
Activated methylene compound such as dimethyl malonate reacted readily with benzylic alcohols in the presence of ferric chloride/silica gel mixture （FeCl3/SiO2） under microwave irradiation to produce benzylic deriva...Activated methylene compound such as dimethyl malonate reacted readily with benzylic alcohols in the presence of ferric chloride/silica gel mixture （FeCl3/SiO2） under microwave irradiation to produce benzylic derivative of dimethyl malonate in high yields in solvent-free condition. 2009 Mohammad Reza Shushizadeh. Published by Elsevier B.V. on behalf of Chinese Chemical Society. All rights reserved.展开更多
In this study,the volatile compounds in four kinds of Jinmudan Oolong tea were extracted and analyzed by simultaneous steam distillation and extraction(SDE) and gas chromatography-mass spectrometry(GC-MS),respectively...In this study,the volatile compounds in four kinds of Jinmudan Oolong tea were extracted and analyzed by simultaneous steam distillation and extraction(SDE) and gas chromatography-mass spectrometry(GC-MS),respectively.The relative contents of the chemical constituents in the volatile components were quantified by peak area normalization and NIST database.A total of 93 volatile components were identified,46 for sample 1,56 for sample 2,45 for sample 3 and 30 for sample 4.Alcohols and esters were the most abundant volatiles in Jinmudan Oolong tea.Palmitic acid,nerolidol,2-phenylethanol,phytol,cis-5-ethenyltetrahydro-.α,α-5-trimethyl-2-furanmethanol,2,2,6-trimethyl-6-ethenyltetrahydro-2h-pyran-3-ol,a-farnesene,eicosane,hexadecane,indole,β-phenethyl hexanoate,β-phenethyl hexanoate,methyl palmitate,benzoic acid,2-phenylethyl ester,tetrahydro-6-(cis-2-pentenyl)-2h-pyran-2-one and cis-jasmone were in all of the samples.Nerolidol was shown to be the aroma components with the highest content in Jinmudan Oolong tea,which accounted for 26.61%,36.89%,36.89%and 36.89%.展开更多
Bacanora is an artisanal beverage distilled from agave, which is manufactured on a small scale in the Sonora state, México. The aim of this study was to identify the major volatile compounds in 77 artisanal Bacan...Bacanora is an artisanal beverage distilled from agave, which is manufactured on a small scale in the Sonora state, México. The aim of this study was to identify the major volatile compounds in 77 artisanal Bacanora beverages by gas chromatography, to determine the samples that comply with the Mexican Standards for Bacanora. The samples were collected in 28 municipalities in the area of origin denomination. It was found that only 55.8% of the samples (43) meet the parameters established in the Official Mexican Standards, whereas 44.2% of the samples (34) do not comply: 3 samples for alcohol content, 8 for acetaldehyde, 1 for esters, 11 for methanol and 17 for higher alcohols. Some of the samples do not comply because of more than one analyzed parameter. The Bacanora samples showed great variability among the sampled regions as well as within the same municipalities (p ≤ 0.05).展开更多
Inhibiting the agglomeration of molten aluminum particles packed in the binder network is a promising scheme to achieve efficient combustion of solid propellants.In this investigation,the hydroxyl-terminated structure...Inhibiting the agglomeration of molten aluminum particles packed in the binder network is a promising scheme to achieve efficient combustion of solid propellants.In this investigation,the hydroxyl-terminated structured fluorinated alcohol compound(PFD)was introduced to modify the traditional polyethylene glycol/polytetrahydrofuran block copolymerization(HTPE)binder;that is,a unique fluorinated polyether(FTPE)binder was synthesized by embedding fluorinated organic segments into the HTPE binder via crosslinking curing.The FTPE was applied in aluminum-based propellants for the first time.Due to the complete release of fluorinated organic active segments in the range of 300℃to 400℃,the burning rate of FTPEbased propellant increased from 4.07(0%PFD)to 6.36 mm/s(5%PFD),increased by 56.27%under 1 MPa.The reaction heat of FTPE propellants increased from 5.95(0%PFD)to 7.18 MJ/kg(5%PFD)under 3.0 MPa,indicating that HTPE binder modified with PFD would be conducive to inhibiting the D90 of condensed combustion products(CCPs)dropped by 81.84%from 75.46(0%PFD)to 13.71μm(5%PFD)under 3.0 MPa,in consistent with the significant reduction of aluminum agglomerates observed on the quenched burning surface of the propellants.Those results demonstrated that a novel FTPE binder with PFD can release fluorinated organic active segments,which motivate preignition reaction with the alumina shell in the early stage of aluminum combustion,and then enhance the melting diffusion effect of aluminum to inhibit the agglomeration.展开更多
文摘Based on QSPR of alcohol and ether organic compounds in water,geometrical optimization and electrostatic potential calculations were performed at the HF/6-31G＊ level for 73 alcohol and ether organic compounds.Linear relationships between infinite dilution activity coef-ficient（lnγ∞） of alcohols and ethers in water and theoretical descriptors of the molecular structure were established by multiple regression method.The result shows that the parameters derived from molecular electrostatic potential together with molecular surface area can be preferably used to express the quantitative structure-lnγ∞ relationship of alcohols and ethers in water.This reveals that this model has good predictive capabilities（RCV=0.969）.The molecular electrostatic potential has also been proved to have the general applicability in QSPR model of alcohol and ether organic compounds about γ∞ in water.The QSPR model established may provide a new powerful method for predicting γ∞ of organic compounds in aqueous systems.
文摘There is extensive worldwide use for the social consumption of alcohol. Abuse of alcohol causes substantial personal, psychological and medical health issues. In addition, there are significant national economic costs from lost productivity. However, there are limited pharmaceutical drugs for the treatment of alcohol overuse. Historically, many cultures have used herbs and other natural compounds to reduce problematic alcohol induced behaviour but the evidence is anecdotal. This study investigated if a natural compound formula (RM88) that was developed could reduce blood alcohol concentration (BAC) in a controlled case series. Thirteen subjects (5 males, 8 females, age range 18 to 85 years) completed 16 paired sessions of alcohol only versus RM88 with alcohol. Subjects consumed one to three standard drinks of beer, wine or spirits (14.7 to 29.4 gm alcohol). Measurements were made by a fuel cell breathalyzer for a period of 90 minutes. Summated BAC showed a reduction in 94% (15/16) of paired test sessions (BAC reduction range 23% - 79%, mean 50.9% ± 16.5%, p = 0.0005). Data normalized to 20 gm alcohol (two standard drinks) showed a significance of p = 0.00026. One subject on prednisone and hydroxychloroquine drugs had increased BAC from RM88. The average reduction</span><span style="font-family:Verdana;">s</span><span style="font-family:Verdana;"> of BAC for the beverages w</span><span style="font-family:Verdana;">ere</span><span style="font-family:Verdana;"> spirits 34% (n = 3), beer 36% (n = 3), and wine 52% (n = 10). RM88 showed that this combination of natural compounds was very effective in reducing maximal peak concentrations of alcohol.
文摘<span style="font-family:'';font-size:10pt;"><span style="font-size:12px;font-family:Verdana;">Pathogenic spore-forming bacteria pose high risks to healthcare settings, as well as in the food and beverage industries. We reported recently that novel alcohol-based formulations containing plant-derived compounds, including epigallocatechin-3-gallate-palmitate (EGCG-P), a green tea polyphenol ester, provide > 99.99% inactivation of bacterial spores within 60 sec. Based on recently published data from our group and others, we hypothesize that a combination of EGCG-P and alcohol formulated with other plant-derived ingredients would achieve high sporicidal efficacy against a wide spectrum of bacterial spores and can provide novel hand hygiene methods against bacterial spores without toxicity. The objectives of the current study were to optimize </span><span style="font-size:12px;font-family:Verdana;">two novel formulations with combinations of glycerol, citric acid, and EGCG-P</span><span style="font-size:12px;font-family:Verdana;"> to increase sporicidal activity and explore the rapid inactivation mechanisms and suitability for sporicidal products with broad-spectrum activities against aerobic and anaerobic bacterial spores. Methods included suspension testing of two formulations against spores from </span><i><span style="font-size:12px;font-family:Verdana;">Bacillus cereus</span></i><span style="font-size:12px;font-family:Verdana;"> and </span><i><span style="font-size:12px;font-family:Verdana;">Clostridium sporogenes</span></i><span style="font-size:12px;font-family:Verdana;">, quantification of spore germination, and scanning electron microscopy. The results demonstrated that these novel formulations were able to reduce spore germination by >99.999% after 30 sec exposure in </span><span style="font-size:12px;font-family:Verdana;">suspension tests, and rapidly caused physical damage to the spores. Additional</span></span><span style="font-family:'';font-size:10pt;"> </span><span style="line-height:1.5;font-family:Verdana;">studies</span><span style="font-family:'';font-size:10pt;"> </span><span style="line-height:1.5;font-family:Verdana;">are </span><span style="line-height:1.5;font-family:Verdana;">warranted to determine the suitability of the novel formulations for future hand hygiene use.
基金Science and Research University for financial support of this work
文摘Activated methylene compound such as dimethyl malonate reacted readily with benzylic alcohols in the presence of ferric chloride/silica gel mixture （FeCl3/SiO2） under microwave irradiation to produce benzylic derivative of dimethyl malonate in high yields in solvent-free condition. 2009 Mohammad Reza Shushizadeh. Published by Elsevier B.V. on behalf of Chinese Chemical Society. All rights reserved.
基金supported by the rural science and technology innovation fund project of technology division from Ningbo city science and technology bureau (No.201001C8002011,201002C1011003)
文摘In this study,the volatile compounds in four kinds of Jinmudan Oolong tea were extracted and analyzed by simultaneous steam distillation and extraction(SDE) and gas chromatography-mass spectrometry(GC-MS),respectively.The relative contents of the chemical constituents in the volatile components were quantified by peak area normalization and NIST database.A total of 93 volatile components were identified,46 for sample 1,56 for sample 2,45 for sample 3 and 30 for sample 4.Alcohols and esters were the most abundant volatiles in Jinmudan Oolong tea.Palmitic acid,nerolidol,2-phenylethanol,phytol,cis-5-ethenyltetrahydro-.α,α-5-trimethyl-2-furanmethanol,2,2,6-trimethyl-6-ethenyltetrahydro-2h-pyran-3-ol,a-farnesene,eicosane,hexadecane,indole,β-phenethyl hexanoate,β-phenethyl hexanoate,methyl palmitate,benzoic acid,2-phenylethyl ester,tetrahydro-6-(cis-2-pentenyl)-2h-pyran-2-one and cis-jasmone were in all of the samples.Nerolidol was shown to be the aroma components with the highest content in Jinmudan Oolong tea,which accounted for 26.61%,36.89%,36.89%and 36.89%.
文摘Bacanora is an artisanal beverage distilled from agave, which is manufactured on a small scale in the Sonora state, México. The aim of this study was to identify the major volatile compounds in 77 artisanal Bacanora beverages by gas chromatography, to determine the samples that comply with the Mexican Standards for Bacanora. The samples were collected in 28 municipalities in the area of origin denomination. It was found that only 55.8% of the samples (43) meet the parameters established in the Official Mexican Standards, whereas 44.2% of the samples (34) do not comply: 3 samples for alcohol content, 8 for acetaldehyde, 1 for esters, 11 for methanol and 17 for higher alcohols. Some of the samples do not comply because of more than one analyzed parameter. The Bacanora samples showed great variability among the sampled regions as well as within the same municipalities (p ≤ 0.05).
基金Fundamental Research Funds for the Central Universities,Grant/Award Number:3052017010。
文摘Inhibiting the agglomeration of molten aluminum particles packed in the binder network is a promising scheme to achieve efficient combustion of solid propellants.In this investigation,the hydroxyl-terminated structured fluorinated alcohol compound(PFD)was introduced to modify the traditional polyethylene glycol/polytetrahydrofuran block copolymerization(HTPE)binder;that is,a unique fluorinated polyether(FTPE)binder was synthesized by embedding fluorinated organic segments into the HTPE binder via crosslinking curing.The FTPE was applied in aluminum-based propellants for the first time.Due to the complete release of fluorinated organic active segments in the range of 300℃to 400℃,the burning rate of FTPEbased propellant increased from 4.07(0%PFD)to 6.36 mm/s(5%PFD),increased by 56.27%under 1 MPa.The reaction heat of FTPE propellants increased from 5.95(0%PFD)to 7.18 MJ/kg(5%PFD)under 3.0 MPa,indicating that HTPE binder modified with PFD would be conducive to inhibiting the D90 of condensed combustion products(CCPs)dropped by 81.84%from 75.46(0%PFD)to 13.71μm(5%PFD)under 3.0 MPa,in consistent with the significant reduction of aluminum agglomerates observed on the quenched burning surface of the propellants.Those results demonstrated that a novel FTPE binder with PFD can release fluorinated organic active segments,which motivate preignition reaction with the alumina shell in the early stage of aluminum combustion,and then enhance the melting diffusion effect of aluminum to inhibit the agglomeration.
