Developing a simple box-behnken experimental design on the removal of doxorubicin anticancer drug using Fe3O4/graphene nanoribbons adsorbent

Abdolhossein Sadrnia; Yasin Orooji; Ali Behmaneshfar; Rozhin Darabi; Donya Maghsoudlou Kamali; Hassan Karimi-Maleh; Francis Opoku; Penny Poomani Govender

doi:10.1016/j.envres.2021.111522

Developing a simple box-behnken experimental design on the removal of doxorubicin anticancer drug using Fe₃O₄/graphene nanoribbons adsorbent

Environ Res. 2021 Sep:200:111522. doi: 10.1016/j.envres.2021.111522. Epub 2021 Jun 12.

Authors

Abdolhossein Sadrnia¹, Yasin Orooji², Ali Behmaneshfar³, Rozhin Darabi⁴, Donya Maghsoudlou Kamali⁵, Hassan Karimi-Maleh⁶, Francis Opoku⁷, Penny Poomani Govender⁸

Affiliations

¹ Department of Industrial Engineering, Quchan University of Technology, Quchan, Iran. Electronic address: a.sadrnia@qiet.ac.ir.
² College of Materials Science and Engineering, Nanjing Forestry University, 159 Longpan Road, Nanjing, 210037, China; Co-Innovation Center of Efficient Processing and Utilization of Forest Resources, Nanjing Forestry University, Nanjing, 210037, China.
³ Department of Industrial Engineering, Najafabad Branch, Islamic Azad University, Najafabad, Iran.
⁴ Department of Analytical Chemistry, Faculty of Chemistry, University of Kashan, Kashan, Iran. Electronic address: darabirozhin@yahoo.com.
⁵ Department of Food Science and Technology, Ayatollah Amoli Branch, Islamic Azad University, Amol, Iran.
⁶ School of Resources and Environment, University of Electronic Science and Technology of China, P.O. Box 611731, Xiyuan Ave, Chengdu, China; Department of Chemical Engineering and Energy, Laboratory of Nanotechnology, Quchan University of Technology, Quchan, Iran; Department of Chemical Sciences (formerly Department of Applied Chemistry), University of Johannesburg, P.O. Box 17011, Doornfontein Campus, Johannesburg, 2028, South Africa. Electronic address: hassan@uestc.edu.cn.
⁷ Department of Chemical Sciences (formerly Department of Applied Chemistry), University of Johannesburg, P.O. Box 17011, Doornfontein Campus, Johannesburg, 2028, South Africa. Electronic address: ofrancis2010@gmail.com.
⁸ Department of Chemical Sciences (formerly Department of Applied Chemistry), University of Johannesburg, P.O. Box 17011, Doornfontein Campus, Johannesburg, 2028, South Africa.

PMID: 34129863
DOI: 10.1016/j.envres.2021.111522

Abstract

This paper aims to develop a Box-Behnken experimental design system to optimize the removal process of doxorubicin anticancer drugs. For this goal, Fe₃O₄/graphene nanoribbons was selected as adsorbent and removal of doxorubicin anticancer drug optimized using Box-Behnken experimental design with a selection of four effective factors. A three-level, four-factor Box-Behnken experimental design was used to assess the relationship between removal percentage as a dependent variable with adsorption weight (0.0015-0.01 mg), pH (3-9), temperature (15-45 °C) and time (1-15 min) as independent variables. Optimized condition by Behnken experimental design (pH = 7.36; time = 15 min; adsorbent weight = 0.01 mg and temperature = 29.26 °C) improved removal of doxorubicin anticancer drug about 99.2% in aqueous solution. The dynamic behavior, adsorption properties and mechanism of doxorubicin molecule on Fe₃O₄/graphene nanoribbon were investigated based on ab initio molecular dynamics (AIMD) simulations and density functional theory calculations with dispersion corrections. A closer inspection of the adsorption configurations and binding energies revealed that π-π interactions were the driving force when the doxorubicin molecule adsorbed on Fe₃O₄/graphene nanoribbon. The observed negative adsorption energy signifies a favourable and exothermic adsorption process of the various adsorbate-substrate systems. Besides, AIMD and phonon dispersion calculations confirm the dynamic stability of Fe₃O₄/graphene nanoribbon.

Keywords: Behnken experimental design; Doxorubicin; Fe(3)O(4)/Graphene nanoribbons; Removal.

Publication types

Research Support, Non-U.S. Gov't

MeSH terms

Adsorption
Antineoplastic Agents*
Doxorubicin
Graphite*
Hydrogen-Ion Concentration
Kinetics
Nanotubes, Carbon*
Research Design
Water Pollutants, Chemical* / analysis

Substances

Antineoplastic Agents
Nanotubes, Carbon
Water Pollutants, Chemical
Graphite
Doxorubicin