Editors Choice: Removal of Targeted Pharmaceuticals and Personal Care Products from Wastewater Treatment Plants using QSAR Model

Abstract:

Background: Because of their intrinsic ability to induce physiological effects in humans at low doses, pharmaceuticals and personal care products (PPCPs) are a unique group of emerging environmental pollutants. A number of studies have confirmed the occurrence of different PPCPs in the environment, which raises concerns about possible adverse effects on humans and wildlife. The removal of PPCPs from wastewaters has become a major activity to reduce pollution due to their adverse effects on humans and aquatic ecosystems.

Methods: This study aimed to design a Quantitative Structure Activity Relationship (QSAR) model for the removal of 57 PPCPs from wastewater treatment plants (WWTPs) of historical data obtained from plants located in South Korea. The target compounds of PPCPs were optimised geometrically using a Forcite-Geometry code, assembled in Material Studio 2016.

Results: The removal efficiency of PPCPs is dependent on several preliminary molecular descriptors including rotatable bonds (RBs), hydrogen bond donor (HBD), total molecular mass (TMM), binding energy (BE), atom count (AC), element count (EC), total energy (TE), total dipole (TD), highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO). A Genetic Function Approximation (GFA) method was adopted to perform regression analysis and create correlation between experimental data (literature) and measured data (QSAR model).

Conclusion: A QSAR model equation was established and used to predict removal efficiency of 57 PPCPs; the results obtained showed goodness of fit, R2 greater than 0.90 indicating that the internal and external validations were also performed on the model. Read more here: https://www.eurekaselect.com/179207/article

Become a Reviewer | Journal of Photocatalysis

 

Journal of Photocatalysis” would publish high quality research papers, reviews, and short communications focused on photocatalysis from many different scientific areas including Chemistry, Chemical Engineering, Materials Science, Materials Engineering, Environmental Engineering, Nanotechnology and Green Chemistry.

Journal of Photocatalysis” would accept novel papers in the following fields:

  • Preparation and characterization of new photocatalysts.
  • Photocatalytic elimination of environmental pollutants in liquid or gas phase.
  • Self-cleaning materials.
  • Thin films.
  • Photocatalytic syntheses of valuable products.
  • Photocatalytic hydrogen generation and CO2 reduction.
  • Kinetics and mechanistic aspects of photocatalytic reactions.
  • Combination of photocatalysis with other technologies, such as membrane technologies and photoelectrocatalysis.
  • Engineering aspects of photocatalytic processes.
  • Homogeneous photocatalysis.
  • Theory, modelling and computational aspects regarding the mechanisms of activation of photocatalysis.

The Journal Journal of Photocatalysis is interested in appointing active Reviewer on the Journal’s Board. If you are working in the related field as of the journal and are interested in becoming an Reviewer, please send us your CV and a list of publications. If, however, the scope of the journal is not directly related to your field, you can recommend suitable colleagues for the same, and, if possible, send their CV along with their list of publications. Mention in the subject line, the field of interest and send your CV at: hermain@benthamscience.net and CC: faizan@benthamscience.net

 

Wordpress - Reviewer

Become an Editorial Board Member (EBM) | Journal of Photocatalysis

 

Journal of Photocatalysis” would publish high quality research papers, reviews, and short communications focused on photocatalysis from many different scientific areas including Chemistry, Chemical Engineering, Materials Science, Materials Engineering, Environmental Engineering, Nanotechnology and Green Chemistry.

Journal of Photocatalysis” would accept novel papers in the following fields:

  • Preparation and characterization of new photocatalysts.
  • Photocatalytic elimination of environmental pollutants in liquid or gas phase.
  • Self-cleaning materials.
  • Thin films.
  • Photocatalytic syntheses of valuable products.
  • Photocatalytic hydrogen generation and CO2 reduction.
  • Kinetics and mechanistic aspects of photocatalytic reactions.
  • Combination of photocatalysis with other technologies, such as membrane technologies and photoelectrocatalysis.
  • Engineering aspects of photocatalytic processes.
  • Homogeneous photocatalysis.
  • Theory, modelling and computational aspects regarding the mechanisms of activation of photocatalysis.

 

The Journal Journal of Photocatalysis is interested in appointing active Editorial Board Member  on the Journal’s Board. If you are working in the related field as of the journal and are interested in becoming an Editorial Board Member, please send us your CV and a list of publications. If, however, the scope of the journal is not directly related to your field, you can recommend suitable colleagues for the same, and, if possible, send their CV along with their list of publications. Mention in the subject line, the field of interest and send your CV at: hermain@benthamscience.net and CC: faizan@benthamscience.net

 

Wordpress

Press Release for EurekAlert! Zebrafish as an animal model to study the effects of endocrine disruptors

zebra-fish

Water is vital for our survival. However, water quality is always a concern for public health authorities as it may contain diverse environmental pollutants, including endocrine disrupting chemicals (EDCs). Endocrine disrupting chemicals are one group of potentially hazardous substances that comprise natural and synthetic chemicals, with the ability to mimic endogenous hormones or interfere with their biosynthesis, metabolism, and normal functions. Common examples are bisphenol A, triclosan, phthalates, lead, mercury, nickel and polychlorinated biphenyls, among others.

Fish are known to be quite sensitive to the effects of EDCs and therefore, are employed as research models to study the possible impacts of these chemicals in humans. In a review led by Purdue University (USA) and the University of Cartagena (Colombia), a team of researchers has proposed the zebrafish as a model to predict the effects of EDCs on humans using toxicogenomic tools, such as microarrays or whole-genome sequencing. This is possible due to the fact that zebrafish genes that have significantly altered expression after exposure to EDCs are very similar to those found in humans. In addition, many of the glandular system found in zebrafish have similarities with those in humans, making this fish model suitable to study alterations on the endocrine system.

According to the authors, vitellogenin and aromatase cytochrome P450 are key genes that can be monitored in zebrafish to detect the presence of EDCs in water samples, especially at environmentally relevant concentrations.

Toxicogenomic tools also offer the possibility to find new mechanisms by which EDCs alter the reproductive status of zebrafish, allowing its use to test the safety of new products entering the market. The possibilities are immense and the goal is to continue finding new markers of toxicity, and therefore alternative bridges to link EDC exposure to common diseases in humans.

Co-authors of the paper include Karina Caballero-Gallardo, Jesus Olivero-Verbel (University of Cartagena, Cartagena, Colombia) and Jennifer L. Freeman (Purdue University, USA).

Reference: Caballero-Gallardo, K.; et al (2016). Toxicogenomics to Evaluate Endocrine Disrupting Effects of Environmental Chemicals Using the Zebrafish Model., DOI: 10.2174/1389202917666160513105959

For more information about the article, please visithttp://benthamscience.com/journals/current-genomics/volume/17/issue/6/page/515/

%d bloggers like this: