Karel Diéguez-Santana

Abstract: In this article, the modeling of inhibitory grown activity against Tetrahymena pyriformis is described. The 0-2D Dragon descriptors based on structural aspects to gain some knowledge of factors influencing aquatic toxicity are mainly used. Besides, it is done by some enlarged data of phenol derivatives described for the first time and composed of 358 chemicals. It overcomes the previous datasets with about one hundred compounds. Moreover, the results of the model evaluation by the parameters in the training, prediction and validation give adequate results comparable with those of the previous works. The more influential descriptors included in the model are: X3A, MWC02, MWC10 and piPC03 with positive contributions to the dependent variable; and MWC09, piPC02 and TPC with negative contributions. In a next step, a median-size database of nearly 8000 phenolic compounds extracted from ChEMBL was evaluated with the quantitative-structure toxicity relationship (QSTR) model developed providing some clues (SARs) for identification of ecotoxicological compounds. The outcome of this report is very useful to screen chemical databases for finding the compounds responsible of aquatic contamination in the biomarker used in the current work.

Abstract: Histone deacetylases (HDAC) are emerging as promising targets in cancer, neuronal diseases and immune disorders. Computational modelling approaches have been widely applied for the virtual screening and rational design of novel HDAC inhibitors. In this study, different machine learning (ML) techniques were applied for the development of models that accurately discriminate HDAC2 inhibitors form non-inhibitors. The obtained models showed encouraging results, with the global accuracy in the external set ranging from 0.83 to 0.90. Various aspects related to the comparison of modelling techniques, applicability domain and descriptor interpretations were discussed. Finally, consensus predictions of these models were used for screening HDAC2 inhibitors from four chemical libraries whose bioactivities against HDAC1, HDAC3, HDAC6 and HDAC8 have been known. According to the results of virtual screening assays, structures of some hits with pair-isoform-selective activity (between HDAC2 and other HDACs) were revealed. This study illustrates the power of ML-based QSAR approaches for the screening and discovery of potent, isoform-selective HDACIs.

Abstract: La industria textil es una de las principales actividades economicas del sector manufacturero en Ecuador. Este documento presenta un analisis del comportamiento ambiental y las potencialidades de aplicacion de mecanismos de producciones mas limpias en un taller de confecciones de la provincia Napo, Amazonia Ecuatoriana. La empresa “Creaciones Freire”, labora turnos de 8 horas diarias y cuenta con 10 personas, para la operacion de 33 equipos y maquinas disponibles. Procesos de diseno, impresion, corte, termofijado, acabado, entre otros se realizan para la elaboracion de las principales confecciones (ropa deportiva e uniformes escolares). El analisis ambiental abarco la revision ambiental inicial, obtencion de informacion del proceso in situ para la elaboracion de ecomapas, ecobalances y analisis de los procesos de elaboracion. Generacion de residuos, ruido, consumo de energia, y riesgo electrico fueron los principales puntos criticos detectados en las diferentes etapas del proceso productivo. Por su parte, mediante el analisis de los procesos se determino que semanalmente se generan 86,15 kg de residuos solidos, 0,63 L de residuos liquidos de aceites y son consumidos 215,42 kWh de energia. Finalmente, se propusieron medidas de producciones mas limpias que permitan mejorar el desempeno ambiental del proceso de elaboracion de confecciones del taller. La venta de los residuos de tela y la optimizacion de la energia puede generar una ganancia de $3481,13, y son alternativas factibles de implementacion y aplicacion de las producciones mas limpia en el taller Creaciones Freire. PALABRAS CLAVE: Analisis ambiental; Industria textil; optimizacion; producciones mas limpias; residuos. THE CLEANER PRODUCTIONS IN THE MANUFACTURING TEXTILE SECTOR. A CASE STUDY IN TENA, NAPO, ECUADOR ABSTRACT The textile industry is one of the main economic activities of the manufacturing sector in Ecuador. This document presents an analysis of the environmental behavior and the application potentials of cleaner production mechanisms in a clothing workshop in the province of Napo, Ecuadorian Amazonia. The company "Creaciones Freire", works shifts of 8 hours per day and has 10 workers, for the operation of 33 equipment and machines available. Processes of design, printing, cutting, heat setting, finishing, among others are carried out for the main confection elaboration (sportswear and school uniforms). The environmental analysis included the initial environmental review, obtaining information from the in situ process for the elaboration of eco-maps, eco-balances and elaboration processes analysis. Waste generation, noise, energy consumption, and electrical risk were the main critical points detected in the different stages of the production process. On the other hand, through the analysis of the processes, it was determined that 86.15 kg of solid waste, 0.63 L of liquid waste oil are generated and 215.42 kWh of energy are consumed weekly. Finally, cleaner production measures were proposed to improve the environmental performance of the clothing shop manufacturing process. The sale of fabric waste and energy optimization can generate a profit of $3481.13, and are feasible alternatives for the implementation and cleaner production application in the clothing workshop "Creaciones Freire". KEYWORDS: Cleaner production; Environmental analysis; optimization; Textile industry; waste.

Abstract: El objetivo de la investigacion fue analizar el comportamiento ambiental y las potencialidades de aplicacion de mecanismos de produccion mas limpios (PML) en una granja dedicada a la cria de cerdos en la Amazonia ecuatoriana. El estudio se realizo durante un ciclo completo de cria y consto de tres fases: reconocimiento, diagnostico y formulacion de alternativas de produccion mas limpia. Las herramientas empleadas fueron la revision ambiental inicial, los ecomapas, los analisis de flujos y analisis de costos e ingresos, a partir de las cuales se definieron las medidas de PML aplicables a las condiciones del lugar. Se evaluaron cinco opciones de mejora relacionadas con la alimentacion y el manejo del estiercol y efluentes. Las alternativas de manejo de estiercol presentaron los mejores resultados desde el punto de vista economico y ambiental. Asimismo, la opcion 2 (incorporacion de un sistema de lombricompostaje) presento el mayor valor actual neto (VAN) (USD 5696,94 en 5 anos) y tasa de interes de retorno (TIR) de 76,22%, superior a la tasa de interes de entidades bancarias (12%). En conclusion, la aplicacion de practicas y tecnologias enmarcadas en sistemas de PML puede mejorar en gran medida la eficiencia de utilizacion de las materias primas y la reduccion de los contaminantes solidos y liquidos. Sin embargo, aun existen muchos desafios en las pequenas y medianas empresas en Ecuador y es necesario la continua busqueda de estrategias factibles que potencien las actividades de los pequenos productores e impulsen el desarrollo sostenible de la region.

Abstract: Thank you very much for reading plots transformations and regression an introduction to graphical methods of diagnostic regression analysis. Maybe you have knowledge that, people have look numerous times for their favorite readings like this plots transformations and regression an introduction to graphical methods of diagnostic regression analysis, but end up in malicious downloads. Rather than reading a good book with a cup of coffee in the afternoon, instead they are facing with some infectious bugs inside their laptop.

Abstract: Six Co(II)-based coordination polymers (CPs) with characteristic frameworks and topologies—namely, [Co(L1)(DCTP)]n (1), [Co(L2)(DCTP)]n (2), [Co(L3)(DCTP)]n (3), {[Co3(L4)3(DCTP)3·H2O]·H2O}n (4), [Co(L5)1.5(DCTP)]n (5) and [Co(L6)(DCTP)]n (6)—were successfully hydrothermally synthesized by employing the halogenated linear ligand 2,5-dichloroterephthalic acid (H2DCTP). The interpenetrated structures could be rationally modulated by auxiliary N-donor co-ligands containing 1,1′-(1,4-butanediyl)bis-1H-benzimidazole (L1), 1,4-bis(5,6-dimethylbenzimidazol-1-yl)-2-butylene (L2), 1,2-bis(2-methylbenzimidazol-1-ylmethyl)benzene (L3), 1,4-bis(2-methylbenzimidazol-1-ylmethyl)benzene (L4), 1,2-bis(5,6-dimethylbenzimidazol-1-ylmethyl)benzene (L5) and 1,4-bis(5,6-dimethylbenzimidazol-1-ylmethyl)benzene (L6). These diaphanous crystals were clearly characterized by elemental analysis, infrared (IR) spectra and X-ray powder diffraction (XRPD) as well as single-crystal X-ray diffraction analysis. With the aid of the flexible N-donor co-ligands, CP 1 occupies a non-interpenetrated 2D sheet with the point symbol {44·62} sql net topology, CP 2 possesses a 3D hexagon-shaped network with the point symbol {66} three-fold interpenetrated sqc6 topology, CP 3 exhibits a 2D layer with the point symbol {44·62} sql net topology, CP 4 reveals an unusual 3D framework with the point symbol {42·63·8} three-fold interpenetrated sra topology, CP 5 has a 3D hexagon-shaped network with the point symbol {66} two-fold interpenetrated sqc6 topology, while CP 6 displays a 3D hexagon-shaped network with the point symbol {66} three-fold interpenetrated sqc6 topology. The diverse structures of CPs 1–6 illustrate that the substitute group and position of the methyl group of the bis(benzimidazole) derivatives play a significant role in the assembly of such interpenetrated frameworks. Moreover, luminescence properties and thermal behavior, as well as the electrochemical and photocatalytic properties of CPs 1–6 on the degradation of methylene blue, are also presented.

Abstract: This review presents the developments in artificial intelligence technologies for environmental pollution controls. A number of AI approaches, which start with the reliable mapping of nonlinear behavior between inputs and outputs in chemical and biological processes in terms of prediction models to the emerging optimization and control algorithms that study the pollutants removal processes and intelligent control systems, have been developed for environmental clean-ups. The characteristics, advantages and limitations of AI methods, including single and hybrid AI methods, were overviewed. Hybrid AI methods exhibited synergistic effects, but with computational heaviness. The up-to-date review summarizes i) Various artificial neural networks employed in wastewater degradation process for the prediction of removal efficiency of pollutants and the search of optimizing experimental conditions; ii) Evaluation of fuzzy logic used for intelligent control of aerobic stage of wastewater treatment process; iii) AI-aided soft-sensors for precisely on-line/off-line estimation of hard-to-measure parameters in wastewater treatment plants; iv) Single and hybrid AI methods applied to estimate pollutants concentrations and design monitoring and early-warning systems for both aquatic and atmospheric environments; v) AI modelings of short-term, mid-term and long-term solid waste generations, and various ANNs for solid waste recycling and reduction. Finally, the future challenges of AI-based models employed in the environmental fields are discussed and proposed.