Machine learning screening tools for the prediction of extraction yields of pharmaceutical compounds from wastewaters

Pharmaceutical compounds have become an increasingly important source of pollutants in wastewaters being conventional treatments ineffective in removing them, so they are commonly discharged into the environment. Pharmaceuticals can be successfully removed using liquid-liquid extraction, and COSMO-RS can be used to predict interactions and identify the most promising solvents. However, COSMOtherm models cannot account for key process parameters, which reduces the accuracy of these computational models. Therefore, there is a need for alternative computational approaches to accurately predict the extraction yields of pharmaceuticals which can incorporate both processing and interaction variables. This work used machine learning to predict the extraction yield of eleven pharmaceuticals using eight solvents. Six regression models and two classification models were explored. The best performance was obtained with ANN regressor (test MAE: 4.510, test R2: 0.884) and RF classifier (test accuracy: 0.938, test recall: 0.974). The RF regression analysis and classification also showed key extraction yield features: solvent-to-feed ratio, n–octanol–water partition coefficient, hydrogen bond and Van der Waals contributions to excess enthalpy, and pH distance to nearest pKa. Machine learning showed as an excellent tool for screening and selecting the most promising solvents and process conditions to remove pharmaceuticals from wastewater.This work was supported by Comunidad Autónoma de Madrid [project numbers P2018/EMT-4341 and PR65/19-22441]. Diego Rodríguez-Llorente thanks Ministerio de Ciencia, Innovación y Universidades for awarding an FPU grant (FPU18/01536)

Sustainable recovery of phenolic antioxidants from real olive vegetation water with natural hydrophobic eutectic solvents and terpenoids

Olive oil production leads to the generation of olive mill wastewater (OMWW). Due to the presence of phenolic compounds, they are difficult to process, but they represent a source of high-added value chemicals since they have antioxidant and therapeutic properties. This work has studied the extraction of phenolic compounds from a type of OMWW, olive vegetation water, which presents these compounds in a more diluted dosage than in other studied to date, to revalue this waste stream. A real olive vegetation water from a Spanish olive oil producer was used, and liquid-liquid extraction was applied. Terpenoids and terpene-based hydrophobic eutectic solvents were systematically used to extract phenolic compounds following the concentrations of tyrosol, catechol, caffeic acid, and total phenolic content. By molecular simulation with the COSMO-RS method, 4 terpenoids, and 2 eutectic solvents were selected and compared with 2 conventional solvents. The Solvent/Feed ratio in the extraction of phenolic compounds was studied, showing that the solvents with the highest extraction results were geraniol, eucalyptol, and eutectic solvent menthol + camphor, which outperformed conventional solvents methyl isobutyl ketone and diisopropyl ether. Menthol + camphor gave total phenol extraction yields of 88.73% at a Solvent/Feed ratio in volume of 0.50, surpassing all solvents tested. A solvent reuse and regeneration process was applied by back-extraction of the 4 solvents: FTIR results showed the stability of the solvents while maintaining yields in the solvent reuse process. The phenolic compounds could be concentrated in the alkaline phase to factors up to 49.3 to the initial concentration in olive vegetation water. The alkaline phases were neutralized to obtain a precipitate with a caffeic acid content of up to 26 % wt%, and a tyrosol-rich supernatant with a concentration of up to 6.54 g/L. This work proposes a process using natural solvents to extract phenolic compounds from olive vegetation water

Extraction of pharmaceuticals from hospital wastewater with eutectic solvents and terpenoids: Computational, experimental, and simulation studies

The presence of pharmaceuticals in wastewater, mainly in hospital wastewater, is a serious environmental concern, as they are not removed by conventional processes in wastewater treatment plants and are discharged into the natural environment. This work proposes extracting drugs from hospital wastewater using natural, renewable, and non-toxic solvents such as terpenes and eutectic solvents. First, molecular simulation has been used with the COSMO-RS method performing a massive screening of 43 terpenes, 11 eutectic solvents, and 5 conventional solvents with 31 common pharmaceuticals. The most promising solvents in the screening have been chosen to extract 11 pharmaceuticals simultaneously. Experimental tests with ultrapure water and real hospital wastewater matrices showed a strong influence of pH and matrix on extraction. Under the optimal conditions, global pharmaceutical extraction yields with carvacrol of 94.16 % and the eutectic solvent thymol + dodecanoic acid of 96.86 % were obtained. The regeneration and reuse of both solvents were studied in 5 consecutive stages, showing the carvacrol's high stability and regenerability. Using carvacrol, countercurrent extraction tests showed a fast mass transfer of pharmaceuticals and high extraction yields using low solvent-to-feed (S/F) ratios. The predictions obtained with COSMO-RS were similar to the experimental results, confirming the reliability of this method for selecting alternative solvents for the extraction of pharmaceuticals. Finally, the drug removal process was simulated in a countercurrent extraction. The complete removal of pharmaceuticals from hospital wastewater could be achieved using carvacrol with an S/F of 2.00 at pH 4.00 in an extractor with six equilibrium stagesP2018/EMT-4341, PR65/19-22441, CTM2017-84033-

Extraction of pharmaceuticals from hospital wastewater with eutectic solvents and terpenoids: computational, experimental, and simulation studies

The presence of pharmaceuticals in wastewater, mainly in hospital wastewater, is a serious environmental concern, as they are not removed by conventional processes in wastewater treatment plants and are discharged into the natural environment. This work proposes extracting drugs from hospital wastewater using natural, renewable, and non-toxic solvents such as terpenes and eutectic solvents. First, molecular simulation has been used with the COSMO-RS method performing a massive screening of 43 terpenes, 11 eutectic solvents, and 5 conventional solvents with 31 common pharmaceuticals. The most promising solvents in the screening have been chosen to extract 11 pharmaceuticals simultaneously. Experimental tests with ultrapure water and real hospital wastewater matrices showed a strong influence of pH and matrix on extraction. Under the optimal conditions, global pharmaceutical extraction yields with carvacrol of 94.16 % and the eutectic solvent thymol+dodecanoic acid of 96.86 % were obtained. The regeneration and reuse of both solvents were studied in 5 consecutive stages, showing the carvacrol's high stability and regenerability. Using carvacrol, countercurrent extraction tests showed a fast mass transfer of pharmaceuticals and high extraction yields using low solvent-to-feed (S/F) ratios. The predictions obtained with COSMO-RS were similar to the experimental results, confirming the reliability of this method for selecting alternative solvents for the extraction of pharmaceuticals. Finally, the drug removal process was simulated in a countercurrent extraction. The complete removal of pharmaceuticals from hospital wastewater could be achieved using carvacrol with an S/F of 2.00 at pH 4.00 in an extractor with six equilibrium stages

Extraction of antibiotics identified in the EU Watch List 2020 from hospital wastewater using hydrophobic eutectic solvents and terpenoids

The increasing consumption of pharmaceuticals, along with the ineffectiveness of conventional wastewater treatment, has resulted in an increased presence of these pollutants in both drinking water supplies and aquatic environments. The potential adverse health effects and environmental impact of these chemicals are drawing the attention of several bodies around the world. For instance, some antibiotics such as ciprofloxacin, trimethoprim, and sulfamethoxazole have been included in the most recent European Surface Water Watch List under the EU Water Framework Directive (Decision 2020/1161). The present work proposes the use of terpenoids and eutectic solvents, as effective and green solvents with low toxicity, for multicomponent liquid-liquid extraction of ciprofloxacin, trimethoprim, and sulfamethoxazole from ultrapure water and hospital wastewater. The COSMO-RS method was used for a predictive initial solvent screening. Thymol, carvacrol, eutectic solvents (thymol + fatty acids), and conventional solvents (methyl isobutyl ketone and ethyl acetate) were selected to be used in the experiments. The influence of the volume S/F ratio, aqueous matrix, and pH was analysed. Conventional solvents show significantly lower overall extraction yields than those observed for eutectic solvents and terpenoids at any pH and matrix. Carvacrol presented the most favourable conditions, reaching overall extraction yields above 98.0% (98.9% for trimethoprim, 99.5% for ciprofloxacin, and 97.0% for sulfamethoxazole) with hospital wastewater at pH 5.0 and S/F ratio of 1.00. Carvacrol showed a feasible operating in a continuous extraction column at room temperature, providing effective reuse and regeneration processes in this study.The increasing consumption of pharmaceuticals, along with the ineffectiveness of conventional wastewater treatment, has resulted in an increased presence of these pollutants in both drinking water supplies and aquatic environments. The potential adverse health effects and environmental impact of these chemicals are drawing the attention of several bodies around the world. For instance, some antibiotics such as ciprofloxacin, trimethoprim, and sulfamethoxazole have been included in the most recent European Surface Water Watch List under the EU Water Framework Directive (Decision 2020/1161). The present work proposes the use of terpenoids and eutectic solvents, as effective and green solvents with low toxicity, for multicomponent liquid-liquid extraction of ciprofloxacin, trimethoprim, and sulfamethoxazole from ultrapure water and hospital wastewater. The COSMO-RS method was used for a predictive initial solvent screening. Thymol, carvacrol, eutectic solvents (thymol + fatty acids), and conventional solvents (methyl isobutyl ketone and ethyl acetate) were selected to be used in the experiments. The influence of the volume S/F ratio, aqueous matrix, and pH was analysed. Conventional solvents show significantly lower overall extraction yields than those observed for eutectic solvents and terpenoids at any pH and matrix. Carvacrol presented the most favourable conditions, reaching overall extraction yields above 98.0% (98.9% for trimethoprim, 99.5% for ciprofloxacin, and 97.0% for sulfamethoxazole) with hospital wastewater at pH 5.0 and S/F ratio of 1.00. Carvacrol showed a feasible operating in a continuous extraction column at room temperature, providing effective reuse and regeneration processes in this study

Si l@s estudiantes universitari@s no eligen ingenierías que las ingenierías vayan al colegio

La pandemia provocada por el virus SARS-CoV-2 ha puesto de manifiesto la imperiosa necesidad de construir una sociedad basada en el conocimiento. Otros grandes retos sociales como son revertir el cambio climático y la conservación y/o recuperación del entorno natural hacen énfasis en la necesidad de un desarrollo sostenible e igualitario. En este sentido es necesario concienciar a las nuevas generaciones del papel primordial que deben jugar las ingenieras e ingenieros en el desarrollo futuro como motores de ese cambio necesario. Sin embargo, el número de estudiantes de ingenierías disminuye paulatinamente, siendo además profesiones copadas mayoritariamente por hombres. En el presente proyecto se plantea ir a colegios e institutos de la Comunidad de Madrid a realizar actividades que pongan de manifiesto lo que la ingeniería puede hacer por la sociedad, presentado por los y las estudiantes de ingeniería química de la UCM que servirán de referentes tanto femeninos como masculinos para las generaciones venideras

Practicando Ingeniería Química: Prácticas colaborativas de bajo coste para grupos numerosos

Elaboración de un catálogo de prácticas de laboratorio de bajo coste para trabajar los fundamentos de ingeniería química con grupos numerosos, usando metodologías activas de aprendizaje para incrementar la motivación de los estudiantes.Depto. de Ingeniería Química y de MaterialesFac. de Ciencias QuímicasFALSEsubmitte

TFG en Ingeniería Química: Un trampolín al mercado laboral

En este proyecto de innovación docente, se pretende mejorar la empleabilidad de los estudiantes tras la realización del Trabajo Fin de Grado e incrementar la motivación de los mismos por el emprendimiento. Para ello, han realizado actividades por parte de agentes provenientes de la Industria Química y expertos en emprendimiento y herramientas digitales

Lab at home: prácticas de Ingeniería Química en tiempos de confinamiento

En este proyecto de innovación docente se han desarrollado prácticas de laboratorio de dos asignaturas del Grado en Ingeniería Química, Ingeniería Térmica y Operaciones de Separación, para así garantizar la experimentalidad en situaciones de docencia no presencial empleando materiales cotidianos e instalaciones confeccionadas por impresión 3D, que podrán ser empleadas por los estudiantes en situación de confinamiento

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En aquesta infografia destaquem algunes idees per ajudar al professorat a fomentar l'alfabetització de l'alumnat en el feedback