Modelling Polyphenol Extraction through Ultrasound-Assisted Extraction by Machine Learning in Olea europaea Leaves.

The study of the phenolic compounds present in olive leaves (Olea europaea) is of great interest due to their health benefits. In this research, different machine learning algorithms such as RF, SVM, and ANN, with temperature, time, and volume as input variables, were developed to model the extract yield and the total phenolic content (TPC) from experimental data reported in the literature. In terms of extract yield, the neural network-based ANNZ-L model presents the lowest root mean square error (RMSE) value in the validation phase (9.44 mg/g DL), which corresponds with a mean absolute percentage error (MAPE) of 3.7%. On the other hand, the best model to determine the TPC value was the neural network-based model ANNR, with an RMSE of 0.89 mg GAE/g DL in the validation phase (MAPE of 2.9%). Both models obtain, for the test phase, MAPE values of 4.9 and 3.5%, respectively. This affirms that ANN models would be good modelling tools to determine the extract yield and TPC value of the ultrasound-assisted extraction (UAE) process of olive leaves under different temperatures, times, and solvents.

Oxidation of Aldehydes Used as Food Additives by Peroxynitrite.

Benzaldehyde and its derivatives are used as food supplements. These substances can be used mainly as flavorings or as antioxidants. Besides, peroxynitrite, an oxidizing agent, could be formed in canned food. Both species could react between them. The present article has focused on the kinetic study of the oxidation of aldehydes by peroxynitrite. A reaction mechanism that justifies all the experimental results is proposed. This mechanism, in acidic media, passes through three competitive pathways: (a) a radical attack that produces benzoic acid. (b) peracid oxidation, and (c) a nucleophilic attack of peroxynitrous acid over aldehyde to form an intermediate, X, that produces benzoic acid, or, through a Cannizzaro-type reaction, benzoic acid and benzyl alcohol. All rate constants involved in the third pathway (c) have been calculated. These results have never been described in the literature in acid media. A pH effect was analyzed.

Benefits, toxicity and current market of cannabidiol in edibles.

The commercialization of products with cannabidiol (CBD) has undergone a significant increase. These products can be presented in different forms such as baked goods, gummies or beverages (such as kombucha, beer or teas, among others) using wide concentrations ranges. The use of CBD in edibles favors its consumption, for medicinal users, during the work week, avoid its possible social stigma and facilitates its transport. These products can be purchased on store shelves and online. There is a large number of specialized studies, in which the possible advantages of CBD consumption are described in the preclinical and clinical trials. It is also necessary to recognize the existence of other works revealing that the excessive consumption of CBD could have some repercussions on health. In this review, it is analyzed the composition and properties of Cannabis sativa L., the health benefits of cannabinoids (focusing on CBD), its consumption, its possible toxicological effects, a brief exposition of the extraction process, and a collection of different products that contain CBD in its composition.

Host-Guest Complexes.

Host-guest complexes, also known as inclusion complexes, are supramolecular structures [...].

The Chemical, Microbiological and Volatile Composition of Kefir-like Beverages Produced from Red Table Grape Juice in Repeated 24-h Fed-Batch Subcultures.

The aim of this work was to study the production of kefir-like beverages via the fed-batch fermentation of red table grape juice at initial pHs of 3.99 (fermentation A) and 5.99 (fermentation B) with kefir grains during 4 repeated 24-h fed-batch subcultures. All kefir-like beverages (KLB) were characterized by low alcoholic grade (≤3.6%, v/v) and lactic and acetic acid concentrations. The beverages obtained from fermentation B had lower concentrations of sugars and higher microbial counts than the KLB obtained in fermentation A. Additionally, the KLB samples from fermentation B were the most aromatic and had the highest contents of alcohols, esters, aldehydes and organic acids, in contrast with the nonfermented juice and KLB from fermentation A. These results indicate the possibility of obtaining red table grape KLB with their own distinctive aromatic characteristics and high content in probiotic viable cells, contributing to the valorization of this fruit.

Essential Oils as Antimicrobials in Crop Protection.

At present, organic crops have reached an important boom in a society increasingly interested in the conservation of the environment and sustainability. It is evident that a part of the population in the Western world focuses their concern on how to obtain our food and on doing it in a way that is as respectful as possible with the environment. In this review, we present a compilation of the work carried out with the use of essential oils as an alternative in the fight against different bacteria and fungi that attack crops and related products. Given the collected works, the efficacy of essential oils for their use as pesticides for agricultural use is evident.

Molecular Recognition by Pillar[5]arenes: Evidence for Simultaneous Electrostatic and Hydrophobic Interactions.

The formation of inclusion complexes between alkylsulfonate guests and a cationic pillar[5]arene receptor in water was investigated by NMR and ITC techniques. The results show the formation of host-guest complexes stabilized by electrostatic interactions and hydrophobic effects with binding constants of up to 107 M-1 for the guest with higher hydrophobic character. Structurally, the alkyl chain of the guest is included in the hydrophobic aromatic cavity of the macrocycle while the sulfonate groups are held in the multicationic portal by ionic interactions.

The Potential of Seaweeds as a Source of Functional Ingredients of Prebiotic and Antioxidant Value.

Two thirds of the world is covered by oceans, whose upper layer is inhabited by algae. This means that there is a large extension to obtain these photoautotrophic organisms. Algae have undergone a boom in recent years, with consequent discoveries and advances in this field. Algae are not only of high ecological value but also of great economic importance. Possible applications of algae are very diverse and include anti-biofilm activity, production of biofuels, bioremediation, as fertilizer, as fish feed, as food or food ingredients, in pharmacology (since they show antioxidant or contraceptive activities), in cosmeceutical formulation, and in such other applications as filters or for obtaining minerals. In this context, algae as food can be of help to maintain or even improve human health, and there is a growing interest in new products called functional foods, which can promote such a healthy state. Therefore, in this search, one of the main areas of research is the extraction and characterization of new natural ingredients with biological activity (e.g., prebiotic and antioxidant) that can contribute to consumers' well-being. The present review shows the results of a bibliographic survey on the chemical composition of macroalgae, together with a critical discussion about their potential as natural sources of new functional ingredients.

Interaction of Caffeic Acid with SDS Micellar Aggregates.

Micellar systems consisting of a surfactant and an additive such as an organic salt or an acid usually self-organize as a series of worm-like micelles that ultimately form a micellar network. The nature of the additive influences micellar structure and properties such as aggregate lifetime. For ionic surfactants such as sodium dodecyl sulfate (SDS), CMC decreases with increasing temperature to a minimum in the low-temperature region beyond which it exhibits the opposite trend. The presence of additives in a surfactant micellar system also modifies monomer interactions in aggregates, thereby altering CMC and conductance. Because the standard deviation of ß was always lower than 10%, its slight decrease with increasing temperature was not significant. However, the absolute value of Gibbs free enthalpy, a thermodynamic potential that can be used to calculate the maximum of reversible work, increased with increasing temperature and caffeic acid concentration. Micellization in the presence of caffeic acid was an endothermic process, which was entropically controlled. The enthalpy and enthropy positive values resulted from melting of "icebergs" or "flickering clusters" around the surfactant, leading to increased packing of hydrocarbon chains within the micellar core in a non-random manner. This can be possibly explained by caffeic acid governing the 3D matrix structure of water around the micellar aggregates. The fact that both enthalpy and entropy were positive testifies to the importance of hydrophobic interactions as a major driving force for micellization. Micellar systems allow the service life of some products to be extended without the need to increase the amounts of post-harvest storage preservatives used. If a surfactant is not an allowed ingredient or food additive, carefully washing it off before the product is consumed can avoid any associated risks. In this work, we examined the influence of temperature and SDS concentration on the properties of SDS⁻caffeic acid micellar systems. Micellar properties can be modified with various additives to develop new uses for micelles. This allows smaller amounts of additives to be used without detracting from their benefits.

Redispersion and Self-Assembly of C60 Fullerene in Water and Toluene.

This work aims at assessing the influence of two different solvents, bidistilled water and toluene, on dispersions of carbon-based engineered nanomaterials, namely, fullerenes, and their self-assembly behavior. The obtained self-assembled carbon-based materials were characterized using UV-vis spectrophotometry and transmission electron microscopy techniques. The results obtained were unexpected when toluene was used for dispersing fullerene C60, with the formation of two different types of self-assembled structures: fullerene C60 nanowhiskers (FNWs) and a type of quasispherical nanostructure. The FNWs ranged between 1 and 6 µm in length, whereas the quasispherical fullerene C60 nanoaggregates ranged between 10 and 50 nm in diameter. Aggregates obtained in toluene showed a well-formed crystal structure. When using water, the obtained aggregates were amorphous and showed a no well-defined shape. Their sizes ranged between 20 and 40 nm for nanosized structures and between 0.4 and 4.8 µm for micron-sized self-aggregates.

Stability study of Iprodione in alkaline media in the presence of humic acids.

The influence of humic aggregates in water solution upon the chemical stability of Iprodione has been investigated under basic conditions. Taking into account that an important part of soils are colloids, the possibility of its presence implies that soil composition and its structure will play an important role in the stability of this pesticide. A kinetic model was applied to this system and the kinetic coefficients were obtained. An inhibition upon the alkaline hydrolysis of Iprodione (2-fold) was observed and it was rationalized in terms of the micellar pseudophase model. These results have been compared with the corresponding ones in the same natural colloidal aggregates in the presence of other pesticides.

Esters flash point prediction using artificial neural networks.

In this article, an artificial neural network to predict the flash point of 95 esters was implemented. Four variables were used for its development. A neural network with 4-5-8-5-1 topology was encountered to gain the best agreement of the experimental results with those predicted (square correlation coefficient (R(2)) and root mean square error were 0.99 and 5.46 K for the training phase and 0.96 and 13.02 K for the testing set).

Degradation of carbofuran and carbofuran-derivatives in presence of humic substances under basic conditions.

The influence of humic aggregates in water solution upon the chemical stability of carbofuran (CF) and the carbofuran-derivatives, 3-hydroxy-carbofuran (HCF) and 3-keto-carbofuran (KCF), has been investigated in basic media. An inhibition upon the basic hydrolysis of 3-hydroxy-carbofuran and 3-keto-carbofuran (≈ 1.7 and ≈ 1.5-fold, respectively) was observed and it was rationalized in terms of the micellar pseudophase model. Nevertheless, non-significant effect upon the carbofuran stability was found in the presence of humic substances. These behaviors have been compared with the corresponding ones in other synthetic colloidal aggregates.

First kinetic discrimination between carbon and oxygen reactivity of enols.

Nitrosation of enols shows a well-differentiated behavior depending on whether the reaction proceeds through the carbon (nucleophilic catalysis is observed) or the oxygen atom (general acid-base catalysis is observed). This is due to the different operating mechanisms for C- and O-nitrosation. Nitrosation of acetylacetone (AcAc) shows a simultaneous nucleophilic and acid-base catalysis. This simultaneous catalysis constitutes the first kinetic evidence of two independent reactions on the carbon and oxygen atom of an enol. The following kinetic study allows us to determine the rate constants for both reaction pathways. A similar reactivity of the nucleophilic centers with the nitrosonium ion is observed.

A new reaction pathway in the ester aminolysis catalyzed by glymes and crown ethers.

Butylaminolysis of p-nitrophenyl acetate in chlorobenzene in the presence of different kinds of phase-transfer catalysts (crown ethers and glymes) supports the existence of a reaction pathway exhibiting a first-order dependence on the concentration of the phase transfer catalyst and a second-order dependence on the concentration of butylamine. This novel reaction pathway must be included in the mechanism traditionally accepted for the catalysis by phase-transfer agents of aminolysis reactions in aprotic solvents.

First evidence of simultaneous different kinetic behaviors at the interface and the continuous medium of w/o microemulsions.

A study was carried out on the butylaminolysis reaction of 4-nitrophenyl caprate in AOT/chlorobenzene/water microemulsions, with the observed rate constant, kobs, showing both first- and second-order dependence on butylamine concentration. The first-order term in [BuNH2] is due to the reaction occurring at the interface of the microemulsion while the second-order term is due to the reaction in the continuous medium. The different kinetic behavior is accounted for by the mechanism by which the reaction proceeds: at the interface of the microemulsion, the rate-determining step is the formation of the addition intermediate, T+/-, whereas in the continuous medium the slow step is the base-catalyzed decomposition of this intermediate. The application of the pseudophase formalism allows the observed kinetic behavior to be explained and to obtain the rate constants at the interface, ki2=0.13 M-1 s-1, and in the continuous medium, ko2KT=2.46x10(-2) M-2 s-1. These values indicate that the reaction rate decreases approximately 23 times upon going from the aqueous medium to the interface of the microemulsion, whereas the rate constant in the continuous medium is consistent with that obtained in pure chlorobenzene, ko2KT=2.09x10(-2) M-2 s-1.

Influence of micelles on the basic degradation of carbofuran.

The effect of micellar aggregates upon the stability of carbofuran in basic media has been studied. The effect of the presence of micelles upon the basic hydrolysis of carbofuran is a function of the nature of the surfactant monomer. Important catalysis of basic hydrolysis of carbofuran in the presence of colloid aggregates with positive surface charge has been reported. On the other hand, the presence of anionic and nonionic surfactants implies a large inhibition of the basic hydrolysis of carbofuran. Both catalysis and inhibition are due to the association of carbofuran with the micellar core. The kinetic constants for the basic hydrolysis of carbofuran in these microheterogeneous media have been obtained on the basis of a micellar pseudophase model. No significant changes in the intrinsic reactivity of HO- against carbofuran have been observed.

Novel catalytic effects in ester aminolysis in chlorobenzene.

The mechanism of glyme catalyzed ester aminolysis in chlorobenzene should be modified by including a new reaction pathway that shows a first-order dependence on the concentration of the phase transfer catalyst and a second-order dependence on butylamine.