Tag: M.W=200-250

Morales, M. L. published the artcileVolatile metabolites produced by different flor yeast strains during wine biological ageing, SDS of cas: 6259-76-3, the main research area is volatile metabolite yeast strain wine biol aging; Flor yeast; GC-MS analysis; Heatmap; Sherry wine; Volatile compound.

Sherry white wine called Fino is produced by dynamic biol. ageing under the action of flor yeasts using traditional practices aimed at ensuring uniform quality and characteristics over time. These kinds of yeasts provide typical sensory properties to Fino wines. Although there are studies of the volatile composition of these wines submitted to biol. ageing in wood barrels, there is a lack of knowledge on the particular volatile profile produced by different flor yeast strains from Sherry zone wineries. For this reason, the aim of this study was to analyze the volatile profiles produced by 15 pure culture flor velum yeasts, with the goal of observing their suitability for obtaining high quality Fino sherry wines. Volatile composition was determined by dual sequential stir bar sorptive extraction, followed by GC-MS anal. All yeast strains studied produced the increase of most acetals, highlighting acetaldehyde diethylacetal which was the compound that most increased. Among terpenes, nerolidol and farnesol underwent remarkable increases. However, results showed that in a month of biol. ageing, significant differences were observed among the volatile metabolites produced by flor yeast strains studied. Only some of them stood out for their high production of volatile compounds characteristic of Sherry Fino wines, which are good candidates for producing starter cultures.

Food Research International published new progress about Metabolites. 6259-76-3 belongs to class esters-buliding-blocks, name is Hexyl 2-hydroxybenzoate, and the molecular formula is C13H18O3, SDS of cas: 6259-76-3.

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

Morisawa, Yasuhiro published the artcileStudies on anticoccidial agents. 10. Synthesis and anticoccidial activity of 5-nitronicotinamide and its analogs, Formula: C9H10N2O4, the main research area is coccidiostat nitronicotinamide derivative; nicotinamide derivative anticoccidial.

5-Nitronicotinamide [1462-88-0] and 12 derivatives (I: R1 = H, Cl, Me, OMe, OEt, OPr, OCH2PH, OPh, NHEt, NEt2, NHCH2Ph; R2 = H, Me; R3 = H, Me) were prepared and the parent compound (I; R1 = R2 = R3 = H) and the 2-methyl (I; R1 = Me, R2 = R3 = H) [27715-68-0] and 4-methyl (I; R1 = R3 = H, R2 = Me) [60524-53-0] derivatives had marked to excellent activity against Eimeria tenella, while the 6-methyl derivative (I; R1 = R2 = H, R3 = Me) [60524-54-1] had only slight activity. Of 67 N-substituted derivatives of 5-nitronicotinamide, 21 showed excellent coccidiostatic effects, with optimal activity associated with the N-lower alkyl, alkanoyl, alkenoyl, and aromatic acyl derivatives 5-Nitronicotinamide was prepared from 5-bromonicotinoyl chloride by treatment with NH3 followed by oxidation with fuming H2SO4 and 30% H2O2, while the amide N-substituted derivatives were prepared by conventional means.

Journal of Medicinal Chemistry published new progress about Coccidiosis. 51984-71-5 belongs to class esters-buliding-blocks, name is Ethyl 2-methyl-5-nitro-3-pyridinecarboxylate, and the molecular formula is C9H10N2O4, Formula: C9H10N2O4.

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

Pellevoisin, Christian published the artcileISO 10993-23 In vitro irritation testing for medical devices: Substantiating applicability to mild irritants and non-extractables, COA of Formula: C13H18O3, the main research area is irritation medical device nonextractable; Applicability domain; In vitro; Medical device safety; Mild irritants; Reconstructed human epidermis; Skin irritation.

Irritation testing is an integral part of the biocompatibility assessment of medical devices and has historically been conducted on animals, either by direct contact or with polar and non-polar solvent extracts In 2018 an ISO-sponsored interlaboratory validation study demonstrated that two reconstituted human epidermis (RhE) based assays, which were adapted from validated methods used for industrial chems., produced results essentially equivalent to those obtained with in vivo tests. This led to the publication of the ISO 10993-23:2021 standard on irritation testing, which states that RhE-based assays are now the preferred method. The 2018 validation study evaluated strong irritants, so we tested nine mild irritants (GHS Category 3), neat and spiked at different concentrations into medical device extracts, per ISO 10993-23:2021. The results substantiated the applicability of RhE-based assays for evaluating mild irritants in medical device extracts Moreover, the 2018 validation study tested solid extractable medical device materials but did not consider non-extractable medical device materials (e.g., creams, gels, or sprays). By testing nine marketed non-extractable materials, either neat or spiked with irritants, we also confirmed that RhE-based assays are readily applicable to such medical device materials.

Toxicology In Vitro published new progress about Gels. 6259-76-3 belongs to class esters-buliding-blocks, name is Hexyl 2-hydroxybenzoate, and the molecular formula is C13H18O3, COA of Formula: C13H18O3.

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

Cazares-Samaniego, Paulina J. published the artcileVolatilome and Essential Oil of Ulomoides dermestoides: A Broad-Spectrum Medical Insec, Category: esters-buliding-blocks, the main research area is Ulomoides volatilome essential oil; GC-MS; HS-SPME; PBET; Ulomoides dermestoides; VOCs; essential oils; insect.

Ulomoides dermestoides are used as a broad-spectrum medical insect in the alternative treatment of various diseases. Preliminary volatilome studies carried out to date have shown, as the main components, methyl-1,4-benzoquinone, ethyl-1,4-benzoquinone, 1-tridecene, 1-pentadecene, and limonene. This work focused on the production of metabolites and their metabolic variations in U. dermestoides under stress conditions to provide addnl. valuable information to help better understand the broad-spectrum medical uses. To this end, VOCs were characterized by HS-SPME with PEG and CAR/PDMS fibers, and the first reported insect essential oils were obtained. In HS-SMPE, we found 17 terpenes, six quinones, five alkenes, and four aromatic compounds; in the essential oils, 53 terpenes, 54 carboxylic acids and derivatives, three alkynes, 12 alkenes (1-Pentadecene, EOT1: 77.6% and EOT2: 57.9%), 28 alkanes, nine alkyl disulfides, three aromatic compounds, 19 alcs., three quinones, and 12 aldehydes were identified. Between both study approaches, a total of 171 secondary metabolites were identified with no previous report for U. dermestoides. A considerable number of the identified metabolites showed previous studies of the activity of pharmacol. interest. Therefore, considering the wide variety of activities reported for these metabolites, this work allows a broader vision of the therapeutic potential of U. dermestoides in traditional medicine.

Molecules published new progress about Drugs. 6259-76-3 belongs to class esters-buliding-blocks, name is Hexyl 2-hydroxybenzoate, and the molecular formula is C13H18O3, Category: esters-buliding-blocks.

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

Homem, Vera published the artcileGone with the flow – Assessment of personal care products in Portuguese rivers, Formula: C15H20O3, the main research area is personal care product flow Portuguese river; GC–MS/MS; Personal care products; Solid-phase microextraction; Surface water.

Although there are several works in the literature that study the presence of pharmaceuticals and personal care products (PPCPs) in surface waters, the vast majority focus their attention on pharmaceuticals and little information is found about personal care products (PCPs). Therefore, this study focused, for the first time, on the monitoring of five classes of PCPs-fragrance allergens, synthetic musks, phthalates, antioxidants, and UV-filters-in the surface water of four small-size typically pollution-impacted Portuguese rivers (Ave, Leca, Antua≈and Certima). A solid-phase microextraction (SPME) followed by gas chromatog.-tandem mass spectrometry (GC-MS/MS) protocol was employed to analyze surface water samples collected in two seasonal campaigns-summer and winter (34 samples per season). A total of 22 out of 37 target PCPs were detected concomitantly at least once in one sampling point, being the most frequently detected α-isomethyl ionone, galaxolide, tonalide and cashmeran. The highest concentrations were confirmed for diethylhexyl phthalate (610.6 ng L-1), galaxolide (379.2 ng L-1), geraniol (290.9 ng L-1), linalool (271.2 ng L-1), benzophenone-3 (254.1 ng L-1) and citronellol (200.2 ng L-1). Leca River, traversing the more densely urban and industrialized area, had the highest levels of contaminants, which were also found in the sampling points located downstream of wastewater treatment plants discharge points. In general, higher levels were detected in summer, when the river flows are lower. Hazard quotients were determined and octocrylene, tonalide, and geraniol presented values above 1 in some sampling sites, which may indicate an ecotoxicol. risk to the aquatic environment. The results presented suggest that these three PCPs should be included as priority pollutants in environmental monitoring schemes in surface waters, due to their high detection, persistence, and potential adverse effects.

Chemosphere published new progress about Daphnia. 71617-10-2 belongs to class esters-buliding-blocks, name is Isopentyl 3-(4-methoxyphenyl)acrylate, and the molecular formula is C15H20O3, Formula: C15H20O3.

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

Bergal, Mathilde published the artcileIn vitro testing strategy for assessing the skin sensitizing potential of “”difficult to test”” cosmetic ingredients, Application of Hexyl 2-hydroxybenzoate, the main research area is skin sensitization cosmetic.

Before placing a new cosmetic ingredient on the market, manufacturers must establish its safety profile, in particular assessing the skin sensitization potential, which is a mandatory requirement for topical applications. Since the ban on animal testing in Europe, and its extension to many parts of the world, a battery of in vitro tests covering the key steps of the Adverse Outcome Pathway (AOP) for skin sensitization is recommended. To date, three in vitro methods are validated in the OECD guidelines (442C, 442D, 442E), and many others are under validation by OECD (2019) and ECVAM. However, there is still no official strategy. Some industrial manufacturers have proposed in vitro strategies with good predictivity, but their studies were mainly based on the testing of simple and “”easy to test”” substances. This work therefore focused on “”difficult to test”” ingredients with particular physicochem. properties (i.e. poorly water-soluble components) or with particular intrinsic properties placing them outside the applicability domains of most in vitro models (irritants or cytotoxic like surfactants, complex substances). Furthermore a particular focus was made on weak to moderate sensitizers. The objective was to develop a robust, quick and straightforward testing strategy enabling the evaluation of the skin sensitization potential of “”difficult to test”” ingredients. In this context, four in vitro test models were used: three validated methods and the Sens-Is assay, currently in the work plan of the OECD, chosen for its ability to overcome solubility issues and to discriminate irritants from sensitizers. 25 ingredients with particular physicochem. properties were evaluated, chosen among pos. or neg. sensitizers according to in vivo data (M&K and/or LLNA). Such ingredients, including cleansers, solubilizers, emulsifiers, emollients, active ingredients, preservatives, and antioxidants are indeed essential constituents of cosmetic and dermopharmaceutical formulations. The results anal. on each in vitro test demonstrated that the DPRA model was the less predictive on the chosen ingredients, resulting especially in many false neg. responses compared to animal studies, or being unsuited to the mode of action of the selected ingredients. On the contrary, the Sens-Is assay revealed a real capability to discriminate sensitizers from non-sensitizers. The two other models, KeratinoSensTM and h-CLAT, showed a lower ability to classify the materials correctly than in previously published studies, linked to the particular physicochem. and intrinsic properties of the chosen ingredients and the applicability domains of these in vitro tests. The KeratinoSensTM model tended to overestimate the sensitization potential of the tested ingredients, whereas the h-CLAT model tended to underestimate the sensitizers. Based on these results a new sequential testing strategy was set up combining 1 to 3 models to cover the main key events of the skin sensitization AOP. Sens-Is model, assessing the first two AOP Key Events with consideration of the ingredient dermal penetration, is chosen as a starting point. The approach is completed, depending on the first response, by the h-CLAT model, assessing Key Event 3, and then potentially KeratinoSensTM assessing Key Event 2, but with a more direct application mode. This new testing strategy increases the accuracy to 88% on the selected ingredients and minimizes the risk of a false neg. conclusion, which is crucial from the perspective of the ingredients′ users and cosmetic consumers.

Toxicology In Vitro published new progress about Allergy. 6259-76-3 belongs to class esters-buliding-blocks, name is Hexyl 2-hydroxybenzoate, and the molecular formula is C13H18O3, Application of Hexyl 2-hydroxybenzoate.

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

Tourneix, Fleur published the artcileAssessment of a defined approach based on a stacking prediction model to identify skin sensitization hazard, Product Details of C13H18O3, the main research area is defined approach stacking model skin sensitization sensitizer safety assessment; Defined approach; Hazard identification; In silico; In vitro; Risk assessment; Skin sensitization.

Skin sensitization is an important toxicol. endpoint in the safety assessment of chems. and cosmetic ingredients. Driven by ethical considerations and European Union (EU) legislation, its assessment has progressed from the reliance on traditional animal models to the use of non-animal test methods. It is generally accepted that the assessment of skin sensitization requires the integration of various non-animal test methods in defined approaches (DAs), to cover the mechanistic key events of the adverse outcomes pathway (AOP) (OECD, 2014). Several case studies for DAs predicting skin sensitization hazard or potency have been submitted to the OECD, including a stacking meta-model developed by L’Oreál Research & Innovation (OECD, 2017b; Del Bufalo et al., 2018; Nocairi et al., 2016). The present study evaluated the predictive performance of the defined approach integrating a stacking meta-model incorporating in silico, in chemico and in vitro assays, using the Cosmetics Europe (CE) skin sensitization database. Based on the optimized prediction cut-offs, the defined approach provided a hazard prediction for 97 chems. with a sensitivity of 91%, a specificity of 76% and accuracy of 86% (kappa of 0.67) against human skin sensitization hazard data and a sensitivity of 85%, specificity of 91% and accuracy of 87% (kappa of 0.67) against Local Lymph Node Assay (LLNA) hazard data. A comparison of the in vivo LLNA with human hazard data for the same 97 chems. showed a sensitivity of 92%, specificity of 51% and accuracy of 78% (kappa of 0.48). Thus, the defined approach showed a higher degree of concordance, as compared to the LLNA for predicting human skin sensitization hazard. Moreover, a comparison with the six DAs selected for evaluation of their predictivity in the study by Kleinstreuer et al. (2018) showed a similar high accuracy of 86% for 97 overlapping chems. The next step will be an independent evaluation of the DA for its integration in the performances based test guidelines for skin sensitization.

Toxicology In Vitro published new progress about Allergy. 6259-76-3 belongs to class esters-buliding-blocks, name is Hexyl 2-hydroxybenzoate, and the molecular formula is C13H18O3, Product Details of C13H18O3.

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

Christopher, John A. published the artcileDiscovery of HTL6641, a dual orexin receptor antagonist with differentiated pharmacodynamic properties, SDS of cas: 84937-82-6, the main research area is suvorexant HTL6641 neuroprotectant pharmacokinetics insomnia.

A novel series of potent, selective, and orally efficacious dual antagonists of the orexin receptors has been investigated, resulting in the identification of lead compound 27 (HTL6641). Comprehensive data for 27 are presented, including in vivo PK parameters, confirmation of receptor occupancy through ex vivo binding and efficacy in a rat sleep model. A key feature of the series is a short dissociation half-life, measured by surface plasmon resonance (SPR) using stabilized receptors, and confirmed by radioligand-binding experiments Based on a consideration of the requirements for a potential treatment for insomnia, compound 27 was identified as having the best balance of properties from the chem. series.

MedChemComm published new progress about Insomnia. 84937-82-6 belongs to class esters-buliding-blocks, name is Methyl 2,6-difluoro-4-methoxybenzoate, and the molecular formula is C9H8F2O3, SDS of cas: 84937-82-6.

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

Ivic, Ivana published the artcileConcentration with nanofiltration of red wine cabernet sauvignon produced from conventionally and ecologically grown grapes: effect on volatile compounds and chemical composition, COA of Formula: C13H18O3, the main research area is volatile compound red wine cabernet sauvignon grape nanofiltration; Cabernet Sauvignon red wine; chemical composition; conventional wine; ecological wine; elements concentration; nanofiltration; volatile compounds.

Ecol. viticulture represent an upward trend in many countries. Unlike conventional viticulture, it avoids the use of chem. fertilizers and other additives, minimizing the impact of chems. on the environment and human health. The aim of this study was to investigate the influence of nanofiltration (NF) process on volatiles and chem. composition of conventional and ecol. Cabernet Sauvignon red wine. The NF process was conducted on laboratory Alfa Laval LabUnit M20 (De Danske Sukkerfabrikker, Nakskov, Denmark) equipped with six NF M20 membranes in a plate module, at two temperature regimes, with and without cooling and four pressures (2.5, 3.5, 4.5 and 5.5 MPa). Different processing parameters significantly influenced the permeate flux which increased when higher pressure was applied. In initial wines and obtained retentates, volatile compounds, chem. composition and elements concentration were determined The results showed that the higher pressure and retentate cooling was more favorable for total volatiles retention than lower pressure and higher temperature Individual compound retention depended on its chem. properties, applied processing parameters and wine composition Nanofiltration process resulted in lower concentrations of ethanol, acetic acid (>50%), 4-ethylphenol and 4-ethylguaiacol (>90%). Different composition of initial feed (conventional and ecol. wine) had an important impact on retention of elements.

Membranes (Basel, Switzerland) published new progress about Acidity. 6259-76-3 belongs to class esters-buliding-blocks, name is Hexyl 2-hydroxybenzoate, and the molecular formula is C13H18O3, COA of Formula: C13H18O3.

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

Blanco-Zubiaguirre, L. published the artcileTarget and suspect screening of substances liable to migrate from food contact paper and cardboard materials using liquid chromatography-high resolution tandem mass spectrometry, Computed Properties of 71617-10-2, the main research area is food contact paper cardboard substance migration LC HRMS; Food contact paper and board materials; Liquid chromatography-high resolution mass spectrometry; Migration; Quantitative target analysis; Suspect screening; Tenax®.

This work describes the anal. of both target and non-target compounds in paper and cardboard materials together with the characterization of their migration to Tenax by means of liquid chromatog. coupled to both low (LC-QqQ) and high resolution tandem mass spectrometry (LC-q-Orbitrap), resp. To this aim, an entire anal. procedure was fully developed and validated for both matrixes: paper/cardboard and Tenax. A total of 97 chems., including photoinitiators, phthalates, biocides, antioxidants, etc., listed by the European Regulation, were found in the materials under study together with other substances not included in this list. Moreover, the majority of annotated substances were present in the simulant, giving evidence of their migration capacity. Migration percentages of 10 photoinitiators, 4 phthalates, bisphenol A, bis-(2-ethylhexyl) adipate, acetyltributyl citrate and caprolactam to Tenax were quantified. Despite not exceeding the established specific migration limit (SML) in any case, benzophenone, 4-phenylbenzophenone and bisphenol A concentrations in some paper and cardboard materials were very close to the SML values established by the EU legislation.

Talanta published new progress about Diffusion. 71617-10-2 belongs to class esters-buliding-blocks, name is Isopentyl 3-(4-methoxyphenyl)acrylate, and the molecular formula is C15H20O3, Computed Properties of 71617-10-2.

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics