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Most exposure levels of flavor in food are considered to be extremely low. If at all, genotoxic properties should be taken into account in safety evaluations. We have recently established a (quantitative) structure-activity relationship, (Q)SAR, combination system, which is composed of three individual models of mutagenicity prediction for industrial chemicals. A decision on mutagenicity is defined as the combination of predictive results from the three models. To validate the utility of our (Q)SAR system for flavor evaluation, we assessed 367 flavor chemicals that had been evaluated mainly by JECFA and for which Ames test results were available. When two or more models gave a positive evaluation, the sensitivity was low (19.4%). In contrast, when one or more models gave a positive evaluation, the sensitivity increased to 47.2%. The contribution of this increased sensitivity was mainly due to the result of the prediction by Derek for Windows, which is a knowledge-based model. Structural analysis of false negatives indicated some common sub-structures. The approach of improving sub-structural alerts could effectively contribute to increasing the predictability of the mutagenicity of flavors, because many flavors possess categorically similar functional sub-structures or are composed of a series of derivatives.

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Reference:
Tetrahydrofuran – Wikipedia,
Tetrahydrofuran | (CH2)3CH2O – PubChem

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Related Products of 105-21-5, The reaction rate of a catalyzed reaction is faster than the reaction rate of the uncatalyzed reaction at the same temperature.105-21-5, Name is Gamma-heptalactone, molecular formula is C7H12O2. In a Article,once mentioned of 105-21-5

The volatile constituents of nine liverworts species (Asterella marginata, Dumortiera hirsuta, Fossombronia swaziensis, Marchantia pappeana, Marchantia polymorpha subsp. ruderalis, Pallavicinia lyellii, Plagiochasma rupestre, Riccia albolimbata and Symphyogyna podophylla) from South Africa were determined by gas chromatography. Where possible the volatile constituents identified were compared to those reported for the same species from other countries. Among the analysed liverworts, the chemical compositions of A. marginata, F. swaziensis, M. pappeana, and R. albolimbata are reported for the first time. Each of the analysed liverwort species produced its own characteristic components. Thujopsanes, chamigranes and cuparanes were found to be the most characteristic components of M. polymorpha subsp. ruderalis. The presence of dumortane-type sesquiterpenoids in D. hirsuta indicated that this species is similar in chemistry to an Argentinean sample. This is one of only a handful of reports on the presence of this sesquiterpene-type in liverworts. Simple thallose liverworts, S. podophylla and P. lyellii, were characterized by the presence of labdane-type diterpenoids. In addition, the antimicrobial activities of chloroform:methanol (1:1) extracts of the liverworts were evaluated against several important human pathogens using the serial dilution assay. Four of the liverwort species were active against Pseudomonas aeruginosa with MIC values ranging from 0.50 to 1.0 mg/mL. Some activity (MIC value of 1.0 mg/mL) was also recorded for the crude extracts of P. lyellii and M. pappeana against Escherichia coli. The extract of S. podophylla displayed the best activity towards the yeast Cryptococcus neoformans (MIC = 1.0 mg/mL). Although approximately 300 liverwort species occur in southern Africa, a Scopus search confirmed that this is the first report of the volatile profiles and biological properties of species from the region.

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Tetrahydrofuran – Wikipedia,
Tetrahydrofuran | (CH2)3CH2O – PubChem

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The hypotensive oudenone (1) has been synthesized through the intermediacy of oxonium ion 4.Acid-catalyzed C-alkylation of 1,3-cyclopentanedione (3) with 5-propyltetrahydro-2-furanol (6b) afforded dihydrooudenone 2b.In contrast, alkylation of 3 with 2-chloro-5-propyltetrahydrofuran (7b) was unsuccessful.Unsaturation was introduced into 2b by treatment with N-(phenylthio)succinimide to produce 10 followed by oxidation to the corresponding sulfoxide and elimination of phenylsulfenic acid, which produced oudenone(1).

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Tetrahydrofuran – Wikipedia,
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New oak barrels from four French regions were used to mature Silver tequila 100% agave. Changes in minor volatile profile of tequila were evaluated through 32 maturation weeks. The generation and/or disappearance of volatile compounds was followed by using liquid-liquid batch extraction and subsequent GC/MS analysis of obtained samples. Globally, 173 compounds were identified, and 67 were relatively quantified. Analysis of variance exposed 10 individual compounds and the peak of 2-methoxyphenol + (2Z)-3,7-dimethylocta-2,6-dien-1-ol showing significant differences (p ? 0.05) between barrels? origin and 49 compounds and the peak of 2-methoxyphenol + (2Z)-3,7-dimethylocta-2,6-dien-1-ol by maturation time. Compounds such as 2,6-dimethoxyphenol (p ? 0.030), 1-decanol (p ? 0.000), 2-methoxyphenol + (trans)-3,7-dimethyl-2,6-octadien-1-ol (p ? 0.038), 2-methylbutanoic acid (p ? 0.012), 3-methyl-1-butyl acetate (p ? 0.031), furan-2-carbaldehyde (p ? 0.010) and octanoic acid (p ? 0.043), marked significant differences by time and barrel origin. Forward stepwise general discriminant analysis made it possible to classify correctly 81.7% of the samples according to the barrel origin using 8 compounds and 96.7% according to the maturation time with 24 compounds. All the samples were correctly classified as tequilas in maturation transition (G, 2?8 weeks) and Aged tequilas (A, 10?32 weeks), from the changes in the minor volatile profile.

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Tetrahydrofuran – Wikipedia,
Tetrahydrofuran | (CH2)3CH2O – PubChem

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The first examples of cocaine analogues having substituents (methyl, ethyl, n-propyl, n-pentyl, and phenyl) at the C-1 position of the cocaine tropane skeleton were prepared by heating sulfinimine-derived alpha,beta-unsaturated pyrrolidine nitrones. In the presence of the Lewis acid Al(O tBu)3 the nitrones undergo an intramolecular [3 + 2] cycloaddition to give tricyclic isoxazolidines that were transformed in three steps to the cocaine analogues. In the absence of the Lewis acid, lactams were formed resulting from rearrangement of the nitrone to an oxaziridine. A novel Pd- and base-promoted rearrangement of methanesulfonate salts of isoxazolidine to bridge bicyclic[4.2.1]isoxazolidines was discovered.

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Reference:
Tetrahydrofuran – Wikipedia,
Tetrahydrofuran | (CH2)3CH2O – PubChem

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Background and purpose: The cytochrome P450 2B6 (CYP2B6) enzyme metabolises a number of clinically important drugs. Drug-drug interactions resulting from inhibition or induction of CYP2B6 activity may cause serious adverse effects. The aims of this study were to construct a three-dimensional structure-activity relationship (3D-QSAR) model of the CYP2B6 protein and to identify novel potent and selective inhibitors of CYP2B6 for in vitro research purposes. Experimental approach: The inhibition potencies (IC50 values) of structurally diverse chemicals were determined with recombinant human CYP2B6 enzyme. Two successive models were constructed using Comparative Molecular Field Analysis (CoMFA). Key results: Three compounds proved to be very potent and selective competitive inhibitors of CYP2B6 in vitro (IC50<1 muM): 4-(4-chlorobenzyl)pyridine (CBP), 4-(4-nitrobenzyl)pyridine (NBP), and 4-benzylpyridine (BP). A complete inhibition of CYP2B6 activity was achieved with 0.1 muM CBP, whereas other CYP-related activities were not affected. Forty-one compounds were selected for further testing and construction of the final CoMFA model. The created CoMFA model was of high quality and predicted accurately the inhibition potency of a test set (n=7) of structurally diverse compounds. Conclusions and implications: Two CoMFA models were created which revealed the key molecular characteristics of inhibitors of the CYP2B6 enzyme. The final model accurately predicted the inhibitory potencies of several structurally unrelated compounds. CBP, BP and NBP were identified as novel potent and selective inhibitors of CYP2B6 and CBP especially is a suitable inhibitor for in vitro screening studies. We’ll also look at important developments in the pharmaceutical industry because understanding organic chemistry is important in understanding health, medicine, the role of 105-21-5, and how the biochemistry of the body works.Synthetic Route of 105-21-5

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Tetrahydrofuran – Wikipedia,
Tetrahydrofuran | (CH2)3CH2O – PubChem

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A hair dye composition comprises the following ingredients (A) and (B): (A) a compound having a 5- or 6-membered lactone skeleton, and (B) an acid dye; and having a pH of from 2 to 6 and a buffer capacity not lower than 0.004 gram equivalent/L but lower than 0.2 gram equivalent/L as measured in a form of a tenfold dilute aqueous solution. This hair dye composition does not cause staining to the skin, is excellent in dyeing properties for hair, is good in the fastness to shampoo, and does not give off gas through hydrolysis in an acidic range.

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Tetrahydrofuran – Wikipedia,
Tetrahydrofuran | (CH2)3CH2O – PubChem

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One of the major reasons for studying chemical kinetics is to use measurements of the macroscopic properties of a system, Safety of Gamma-heptalactone, such as the rate of change in the concentration of reactants or products with time.In a article, mentioned the application of 105-21-5, Name is Gamma-heptalactone, molecular formula is C7H12O2

Food cooking can be a significant source of atmospheric participate organic matter. In this study, the chemical composition of particulate organic matter (POM) in PM2.5 emitted from four different Chinese cooking styles were examined by gas chromotography-mass spectrometry (GC-MS). The identified species are consistent in the emissions from different Chinese cooking styles and the quantified compounds account for 5?10% of total POM in PM 2.5. The dominant homologue is fatty acids, constituting 73?85% of the quantified compounds. The pattern of n-alkanes and the presence of beta-sitosterol and levoglucosan indicate that vegetables are consumed during Chinese cooking operations. Furthermore, the emissions of different compounds are impacted significantly by the cooking ingredients. The candidates of organic tracers used to describe and distinguish emissions from Chinese cooking in Guangzhou are tetradecanoic acid, hexadecanoic acid, octadecanoic acid, oleic acid, levoglucosan, mannosan, galactosan, nonanal, and lactones. During the sampling period, the relative contribution of Chinese cooking to the mass concentration of atmospheric hexadecanoic acid should be less than 1.3% in Guangzhou.

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Reference:
Tetrahydrofuran – Wikipedia,
Tetrahydrofuran | (CH2)3CH2O – PubChem

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This work combines the advantages of volatile metabolites profiling as a young growing research field with a non-invasive sampling technique using earwax ?a neglected body secretion? for detection and monitoring of biomarkers for diabetes mellitus (types 1 and 2). Earwax samples were collected from 26 diabetic patients of both types, analyzed by headspace gas chromatography mass spectrometry and confronted to the volatile earwax composition of 33 healthy individuals. Data mining analysis was conducted using different models to discriminate the healthy individuals from the diabetic patients and to discriminate between both types of diabetes as well. The model with the best discriminating ability was found to be partial least squares discriminant analysis (PLS-DA) after variable selection. The 6 most important biomarkers were ethanol, acetone, methoxyacetone, hydroxyurea, isobutyraldehyde, and acetic acid. The multivariate model constructed was validated using a test data set and was able to correctly predict all the samples. The receiver operating characteristic (ROC) curves were built for the 6 variables for diabetes types 1 and 2 diagnoses. Among the 6 variables selected, methoxyacetone was the only biomarker able solely to perfectly discriminate between diabetes types 1 and 2. The method is simple, non-invasive, accurate, and highly accepted by patients. Significance Our method involves a volatolomic approach by headspace gas chromatography coupled with mass spectrometry as a single analytical technique combined with multivariate data analysis to detect biomarkers of diabetes in earwax samples. Our method was able to discriminate with high accuracy between 33 healthy controls and 26 diabetic patients as well as its types (1 and 2). Our method employing earwax, a ?neglected biological matrix? not only has the advantage of non-invasive sampling but also overcomes the limitations of the applied procedures in other biological samples, involving no or minimum sample pretreatment, no external contamination and utilizing a simple sample collection technique.

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Reference:
Tetrahydrofuran – Wikipedia,
Tetrahydrofuran | (CH2)3CH2O – PubChem

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In homogeneous catalysis, the catalyst is in the same phase as the reactant. The number of collisions between reactants and catalyst is at a maximum.In a patent, 105-21-5, name is Gamma-heptalactone, introducing its new discovery. name: Gamma-heptalactone

The lactone content of butter, fermented butter, and margarine was compared using gas chromatography?mass spectrometry. The main lactones in butters and fermented butters consisted of delta-decalactone, delta-dodecalactone, delta-tetradecalactone, delta-hexadecalactone, and gamma-dodecalactone. In contrast, the main lactones in margarines were delta-decalactone and delta-dodecalactone. The total lactone content in butters and fermented butters increased by approximately two-fold upon heat treatment, whereas, heat treatment did not affect the lactone content in margarine. The changes in lactone content caused by heat treatment were greater in fermented butters than in butters. These findings suggested that the fermentation process could increase lactone or lactone precursor content in butter.

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Reference:
Tetrahydrofuran – Wikipedia,
Tetrahydrofuran | (CH2)3CH2O – PubChem