QSPR Modeling of Adsorption of Pollutants by Carbon Nanotubes (CNTs)

  • Probir Kumar Ojha
  • Dipika Mandal
  • Kunal RoyEmail author
Part of the Methods in Pharmacology and Toxicology book series (MIPT)


Harmful effects produced by hazardous chemicals/pollutants toward the environment have been a serious issue of concern since the past. Therefore, a cherished goal of chemists lies in applying novel methods to control the harmful effects of hazardous chemicals/pollutants toward the environment. There are several traditional techniques which are widely used to make the environment free from all types of toxic/hazardous contaminants. Among these processes, adsorption is widely used as an efficient technique to remove various toxic contaminants from the environment due to its low-cost process and because it is easy to perform. Nanotechnology has introduced a new generation of adsorbents like carbon nanotubes (CNTs), which have drawn a widespread interest due to their outstanding ability for the removal of various inorganic and organic pollutants from the environment. CNTs have been widely investigated as alternative adsorbents for the pollution management due to their high surface area and high adsorption affinity toward the organic contaminants, and that they can be modified (functionalized) in different ways to enhance their selectivity toward specific target pollutants. Estimation of adsorption property of environmental pollutants like organic materials, heavy metal ions, radioactive elements, etc. is necessary for both single-walled carbon nanotubes (SWCNTs) and multi-walled carbon nanotubes (MWCNTs). However, considering a sufficient number of such chemicals synthesized in factories and industries, it will be very impracticable to carry out an exhaustive testing of chemical hazard. To investigate the toxic property of hazardous chemicals using nanoparticles like CNTs is time-consuming, and it needs animal experimentation. According to REACH (Registration, Evaluation, and Authorization and Restriction of Chemicals), use of laboratory animals is causing ethical, scientific, and logistical problems that would be incompatible with the time-schedule envisaged for testing. In this perspective, the non-animal methods like quantitative structure-activity relationships (QSARs) could be used in a tiered approach to provide a rapid and scientifically justified basis to evaluate the adsorption property of different hazardous organic chemicals onto the CNTs. The QSAR modeling investigates the chemical features or structural properties of organic chemicals which are essential for adsorption of hazardous chemicals onto CNTs. The present chapter reviews the information regarding source of hazardous chemicals which are toxic to the environment, risk assessment and management of toxic chemicals, basic information of CNTs, and mechanism of adsorption of organic chemicals into the CNTs. Finally, an overview about the necessity of in silico methods like QSPR modeling for prediction of adsorption property of toxic chemicals as well as successfully reported QSPR models regarding adsorption of hazardous chemicals onto both SWCNTs and MWCNTs are discussed.

Key words

Adsorption CNTs SWCNTs MWCNTs Hazardous chemicals QSAR REACH 



P.K.O. acknowledges the financial support from UGC, New Delhi, India, in the form of a fellowship (Letter number and date: F./PDFSS-2015-17-WES-11996; dated: 06/04/2016). K.R. wishes to thank CSIR, New Delhi for financial assistance under a Major Research project (CSIR ProjectNo.01IJ2895)/17/EMR-II).


  1. 1.
    May WE, Wasik SP, Freeman DH (1978) Determination of the solubility behavior of some polycyclic aromatic hydrocarbons in water. Anal Chem 50:997–1000CrossRefGoogle Scholar
  2. 2.
    Walters RW, Luthy RG (1984) Equilibrium adsorption of polycyclic aromatic hydrocarbons from water onto activated carbon. Environ Sci Technol 18:395–403PubMedCrossRefPubMedCentralGoogle Scholar
  3. 3.
    Nielsen T (1996) Traffic contribution of polycyclic aromatic hydrocarbons in the center of a large city. Atmos Environ 30:3481–3490CrossRefGoogle Scholar
  4. 4.
    Harrison RM, Smith DJT, Luhana L (1996) Source apportionment of atmospheric polycyclic aromatic hydrocarbons collected from an urban location in Birmingham, UK. Environ Sci Technol 30:825–832CrossRefGoogle Scholar
  5. 5.
    Domeno C, Nerin C (2003) Fate of polyaromatic hydrocarbons in the pyrolysis of industrial waste oils. J Anal Appl Pyrolysis 67:237–246CrossRefGoogle Scholar
  6. 6.
    Moody CA, Field JA (2000) Perfluorinated surfactants and the environmental implications of their use in fire-fighting foams. Environ Sci Technol 34:3864–3870CrossRefGoogle Scholar
  7. 7.
    Wang F, Yao J, Sun K, Xing B (2010) Adsorption of dialkyl phthalate esters on carbon nanotubes. Environ Sci Technol 44:6985–6991PubMedCrossRefGoogle Scholar
  8. 8.
    Ahmed Adam OEA, Al-Dujaili AH (2003) The removal of phenol and its derivatives from aqueous solutions by adsorption on petroleum asphaltene. J Chem 2013:694029Google Scholar
  9. 9.
    Okolo B, Park C, Keane MA (2000) Interaction of phenol and chlorophenols with activated carbon and synthetic zeolites in aqueous media. J Colloid Interface Sci 226:308–317CrossRefGoogle Scholar
  10. 10.
    Suffet IHM, Khiari D, Bruchet A (1999) The drinking water taste and odor wheel for the millennium: beyond geosmin and 2-methylisoborneol. Water Sci Technol 40:1–13CrossRefGoogle Scholar
  11. 11.
    Ahmaruzzaman M (2008) Adsorption of phenolic compounds on low-cost adsorbents: a review. Adv Colloid Interface Sci 143:48–67PubMedCrossRefPubMedCentralGoogle Scholar
  12. 12.
    Qu X, Alvarez PJJ, Li Q (2013) Applications of nanotechnology in water and wastewater treatment. Water Res 47(12):3931–3946PubMedCrossRefPubMedCentralGoogle Scholar
  13. 13.
    Aherne G, English J, Marks V (1985) The role of immunoassay in the analysis of microcontaminants in water samples. Ecotoxicol Environ Saf 9:79–83PubMedCrossRefPubMedCentralGoogle Scholar
  14. 14.
    Richardson M, Bowron J (1985) The fate of pharmaceutical chemicals in the aquatic environment. J Pharm Pharmacol 37:1–12PubMedCrossRefPubMedCentralGoogle Scholar
  15. 15.
    Rivas J, Encinas A, Beltran F, Grahan N (2011) Application of advanced oxidation processes to doxycycline and Norfloxacin removal from water. J Environ Sci Health A Tox Hazard Subst Environ Eng A 46:944–951CrossRefGoogle Scholar
  16. 16.
    Kolpin DW, Furlong ET, Meyer MT, Thurman EM, Zaugg SD, Barber LB, Buxton HT (2002) Pharmaceuticals, hormones, and other organic wastewater contaminants in U.S. streams, 1999–2000: a national reconnaissance. Environ Sci Technol 36:1202–1211PubMedCrossRefPubMedCentralGoogle Scholar
  17. 17.
    Ji L, Chen W, Duan L, Zhu D (2009) Mechanisms for strong adsorption of tetracycline to carbon nanotubes: a comparative study using activated carbon and graphite as adsorbents. Environ Sci Technol 43:2322–2327PubMedCrossRefPubMedCentralGoogle Scholar
  18. 18.
    Rand-Weaver M, Margiotta-Casaluci L, Patel A, Panter GH, Owen SF, Sumpter JP (2013) The read-across hypothesis and environmental risk assessment of pharmaceuticals. Environ Sci Technol 47:11384–11395PubMedPubMedCentralCrossRefGoogle Scholar
  19. 19.
    Michael I, Rizzo L, McArdell CS, Manaia CM, Merlin C, Schwartz T, Dagot C, Fatta-Kassinos D (2013) Urban wastewater treatment plants as hotspots for the release of antibiotics in the environment: a review. Water Res 47:957–995PubMedCrossRefPubMedCentralGoogle Scholar
  20. 20.
    Ebele AJ, Abdallah MAE, Harrad S (2017) Pharmaceuticals and personal care products (PPCPs) in the freshwater aquatic environment. Emerg Contam 3:1–16CrossRefGoogle Scholar
  21. 21.
    Hassaan MA, El Nemr A (2017) Health and environmental impacts of dyes: mini review. Am J Environ Eng 1:64–67Google Scholar
  22. 22.
    Chequer FD, de Oliveira GAR, Ferraz EA, Cardoso JC, Zanoni MB, de Oliveira DP. Textile dyes: dyeing process and environmental impact. Scholar
  23. 23.
    Kant R (2012) Textile dyeing industry an environmental hazard. Nat Sci 4:22–26. Scholar
  24. 24.
    Wang S, Boyjoo Y, Choueib A, Zhu ZH (2005) Removal of dyes from aqueous solution using fly ash and red mud. Water Res 39:129–138PubMedCrossRefPubMedCentralGoogle Scholar
  25. 25.
    Pimentel D (1995) Amounts of pesticides reaching target pests: environmental impacts and ethics. J Agric Environ Ethics 8:17–29CrossRefGoogle Scholar
  26. 26.
    Tariq MI, Afzal S, Hussain I, Sultana N (2007) Pesticides exposure in Pakistan: a review. Environ Int 33:1107–1122PubMedCrossRefPubMedCentralGoogle Scholar
  27. 27.
    Carter AD (2000) Herbicide movement in soils: principles, pathways and processes. Weed Res 40:113–122CrossRefGoogle Scholar
  28. 28.
    González N, Marquès M, Nadal M, Domingo JL (2019) Occurrence of environmental pollutants in foodstuffs: a review of organic vs. conventional food. Food Chem Toxicol 125:370–375PubMedCrossRefPubMedCentralGoogle Scholar
  29. 29.
    European Food Safety Authority (2016) The 2014 European Union report on pesticide residues in food. EFSA J 14:4611. Scholar
  30. 30.
    Gomiero T (2018) Food quality assessment in organic vs. conventional agricultural produce: findings and issues. Appl Soil Ecol 123:714–728CrossRefGoogle Scholar
  31. 31.
    Domingo JL, Nadal M (2015) Human dietary exposure to polycyclic aromatic hydrocarbons: a review of the scientific literature. Food Chem Toxicol 86:144–153PubMedCrossRefPubMedCentralGoogle Scholar
  32. 32.
    Luehrs DC, Hickey JP, Nilsen PE, Godbole KA, Rogers TN (1996) Linear solvation energy relationship of the limiting partition coefficient of organic solutes between water and activated carbon. Environ Sci Technol 30:143–152CrossRefGoogle Scholar
  33. 33.
    Chen W, Duan L, Zhu D (2007) Adsorption of polar and nonpolar organic chemicals to carbon nanotubes. Environ Sci Technol 41:8295–8300PubMedCrossRefPubMedCentralGoogle Scholar
  34. 34.
    Chen CL, Hu J, Shao DD, Li JX, Wang XK (2009) Adsorption behavior of multiwall carbon nanotube/iron oxide magnetic composites for Ni(II) and Sr(II). J Hazard Mater 164:923–928PubMedCrossRefPubMedCentralGoogle Scholar
  35. 35.
    Iijima S (1991) Helical microtubules of graphitic carbon. Nature 354:56–58CrossRefGoogle Scholar
  36. 36.
    Chen CH, Huang CC (2009) Hydrogen adsorption in defective carbon nanotubes. Sep Purif Technol 65:305–310CrossRefGoogle Scholar
  37. 37.
    Gaur A, Shim M (2008) Substrate-enhanced O2 adsorption and complexity in the Raman G-band spectra of individual metallic carbon nanotubes. Phys Rev B 78:125422CrossRefGoogle Scholar
  38. 38.
    Masenelli-Varlot K, McRae E, Dupont-Pavlovsky N (2002) Comparative adsorption of simple molecules on carbon nanotubes dependence of the adsorption properties on the nanotube morphology. Appl Surf Sci 196:209–215CrossRefGoogle Scholar
  39. 39.
    Li YH, Wang SG, Wei JQ, Zhang XF, Xu CL, Luan ZK, Wu DH, Wei BQ (2002) Lead adsorption on carbon nanotubes. Chem Phys Lett 357:263–266CrossRefGoogle Scholar
  40. 40.
    Li YH, Ding J, Luan ZK, Di ZC, Zhu YF, Xu CL, Wu DH, Wei BQ (2003) Competitive adsorption of Pb2+, Cu2+ and Cd2+ ions from aqueous solutions by multiwalled carbon nanotubes. Carbon 41:2787–2792CrossRefGoogle Scholar
  41. 41.
    Chen CL, Wang XK (2006) Adsorption of Ni(II) from aqueous solution using oxidized multiwall carbon nanotubes. Ind Eng Chem Res 45:9144–9149CrossRefGoogle Scholar
  42. 42.
    Chen CL, Wang XK, Nagatsu M (2009) Europium adsorption on multiwall carbon nanotube/iron oxide magnetic composite in the presence of polyacrylic acid. Environ Sci Technol 43:2362–2367PubMedCrossRefPubMedCentralGoogle Scholar
  43. 43.
    Chen CL, Hu J, Xu D, Tan XL, Meng YD, Wang XK (2008) Surface complexation modeling of Sr(II) and Eu(III) adsorption onto oxidized multiwall carbon nanotubes. J Colloid Interface Sci 323:33–41PubMedCrossRefPubMedCentralGoogle Scholar
  44. 44.
    Goering J, Kadossov E, Burghaus U (2008) Adsorption kinetics of alcohols on singlewall carbon nanotubes: an ultrahigh vacuum surface chemistry study. J Phys Chem C 112:10114–10124CrossRefGoogle Scholar
  45. 45.
    Hyung H, Kim JH (2008) Natural organic matter (NOM) adsorption to multi-walled carbon nanotubes: effect of NOM characteristics and water quality parameters. Environ Sci Technol 42:4416–4421PubMedCrossRefPubMedCentralGoogle Scholar
  46. 46.
    Cassani S, Gramatica P (2015) Identification of potential PBT behavior of personal care products by structural approaches. Sustain Chem Pharm 1:19–27CrossRefGoogle Scholar
  47. 47.
    Roy K, Kar S, Das RN (2015) Understanding the basics of QSAR for applications in pharmaceutical sciences and risk assessment. Academic Press, San DiegoGoogle Scholar
  48. 48.
    Roy K, Kar S, Das RN (2015) A primer on QSAR/QSPR modeling: fundamental concepts (SpringerBriefs in molecular science). Springer, New YorkCrossRefGoogle Scholar
  49. 49.
    Mehndiratta P, Jain A, Srivastava S, Gupta N (2013) Environmental pollution and nanotechnology. Environ Pollut 2:49–58CrossRefGoogle Scholar
  50. 50.
    Li D, Yang M, Hu J, Ren L, Zhang Y, Li K (2008) Determination and fate of oxytetracycline and related compounds in oxytetracycline production wastewater and the receiving river. Environ Toxicol Chem 27:80–86PubMedCrossRefPubMedCentralGoogle Scholar
  51. 51.
    Shore RF, Taggart MA, Smits J, Mateo R, Richards NL, Fryday S (2014) Detection and drivers of exposure and effects of pharmaceuticals in higher vertebrates. Philos Trans R Soc Lond B Biol Sci 369:20130570PubMedPubMedCentralCrossRefGoogle Scholar
  52. 52.
    Kummerer K (2001) Drugs in the environment: emission of drugs, diagnostic aids and disinfectants into wastewater by hospital in relation to other sources- a review. Chemosphere 45:957–969PubMedCrossRefPubMedCentralGoogle Scholar
  53. 53.
    Edo M, Ortuno N, Persson PE, Conesa JA, Jansson S (2018) Emission of toxic pollutants from co-combustion of demolition and construction wood and household waste fuel blends. Chemosphere 203:506–513PubMedCrossRefPubMedCentralGoogle Scholar
  54. 54.
    Rappaport SM (2011) Implications of the exposome for exposure science. J Expo Sci Environ Epidemiol 21:5–9PubMedCrossRefPubMedCentralGoogle Scholar
  55. 55.
    ADB (1990) Environmental risk assessment: dealing with uncertainty in environmental impact assessment. ADB environment paper no. 7. Asian Development Bank, ManilaGoogle Scholar
  56. 56.
    NRC (National Research Council) (2007) Toxicity testing in the 21st century: a vision and a strategy. National Academies Press, Washington, D.C. Available: Accessed 4 July 2015
  57. 57.
    Calabrese EJ, Baldwin LA (1993) Performing ecological risk assessments. Lewis Publishers, MichiganGoogle Scholar
  58. 58.
    ENHEALTH (2012) Environmental health risk assessment-guidelines for assessing human health risks from environmental hazards. Environmental Health Standing Committee, CanberraGoogle Scholar
  59. 59.
    Environmental Risk Assessment. ISBN 978-0-12-811989-1. Scholar
  60. 60.
    Chi KT, Hsu CW, Li JY (2015) Developing a green supplier selection model by using the DANP with VIKOR. Sustainability 7:1661–1689CrossRefGoogle Scholar
  61. 61.
    Zhu Q, Joseph S, Lai KH (2008) Confirmation of a measurement model for green supply chain management practices implementation. Int J Prod Econ 111:261–273CrossRefGoogle Scholar
  62. 62.
    Zhang Y, Bai Y, Yan B (2010) Functionalized carbon nanotubes for potential medicinal applications. Drug Discov Today 15:428–435PubMedPubMedCentralCrossRefGoogle Scholar
  63. 63.
    Ray HB, Zakhidov AA, DeHeer AW (2002) Carbon nanotubes-the route toward applications. Science 297:787–792CrossRefGoogle Scholar
  64. 64.
    Ali J, Kong J (2009) Carbon nanotube electronics. Springer Science & Business Media, NYGoogle Scholar
  65. 65.
    Nakashima N (2005) Soluble carbon nanotubes: fundamental and applications. Int J Nanosci 4:119–137CrossRefGoogle Scholar
  66. 66.
    Britz DA, Khlobystov AN (2006) Noncovalent interactions of molecules with single walled carbon nanotubes. Chem Soc Rev 35:637–659PubMedCrossRefPubMedCentralGoogle Scholar
  67. 67.
    Girifalco LA, Hodak M, Lee RS (2000) Carbon nanotubes, buckyballs, ropes, and a universal graphitic potential. Phys Rev B Condens Matter Mater Phys 62:13104CrossRefGoogle Scholar
  68. 68.
    Roy J, Ghosh S, Ojha PK, Roy K (2019) Predictive quantitative structure-property relationship (QSPR) modeling for adsorption of organic pollutants by carbon nanotubes (CNTs). Environ Sci Nano 6:224–247CrossRefGoogle Scholar
  69. 69.
    Chen X, Xia XH, Wang XL, Qiao JP, Chen HT (2011) A comparative study on sorption of perfluorooctanesulfonate (PFOS) by chars, ash and carbon nanotubes. Chemosphere 83:1313–1319PubMedCrossRefPubMedCentralGoogle Scholar
  70. 70.
    Apul OG, Karanfil T (2015) Adsorption of synthetic organic contaminants by carbon nanotubes: a critical review. Water Res 68:34–55PubMedCrossRefPubMedCentralGoogle Scholar
  71. 71.
    Pan B, Lin DH, Mashayekhi H, Xing BS (2008) Adsorption and hysteresis of bisphenol A and 17 alpha-ethinyl estradiol on carbon nanomaterials. Environ Sci Technol 42:5480–5485PubMedCrossRefPubMedCentralGoogle Scholar
  72. 72.
    Madani SY, Naderi N, Dissanayake O, Tan A, Seifalian AM (2011) A new era of cancer treatment: carbon nanotubes as drug delivery tools. Int J Nanomedicine 6:2963–2979PubMedPubMedCentralGoogle Scholar
  73. 73.
    Jorio A, Dresselhaus G, Dresselhaus MS (2008) Carbon nanotubes: advanced topics in the synthesis, structure, properties and applications. Springer, BerlinCrossRefGoogle Scholar
  74. 74.
    Ji Y, Lin YJ, Wong JSC (2006) Bucky paper’s fabrication and application to passive vibration control. In: Proceedings of 1st IEEE international conference on nano/micro engineered and molecular systems (NEMS ’06), Zhuhai, China, pp 725–729Google Scholar
  75. 75.
    Jornet JM, Akyildiz IF (2010) Graphene-based nano-antennas for electromagnetic nano communications in the terahertz band. In: Proceedings of IEEE 4th European conference on antennas and propagations (EuCAP 2010), Barcelona, Spain, pp 1–5Google Scholar
  76. 76.
    Laplazeb D, Bernierb P, Journetb C, Vié V, Flamant G, Lebrun M (1997) Carbon sublimation using a solar furnace. Synth Met 86:2295–2296CrossRefGoogle Scholar
  77. 77.
    Ong YT, Ahmad AL, Zein SHS, Tan SH (2010) A review on carbon nanotubes in an environmental protection and green engineering perspective. Braz J Chem Eng 27:227–242CrossRefGoogle Scholar
  78. 78.
    Gao G, Vecitis CD (2011) Electrochemical carbon nanotube filter oxidative performance as a function of surface chemistry. Environ Sci Technol 45:9726–9734PubMedCrossRefPubMedCentralGoogle Scholar
  79. 79.
    Rahaman MS, Vecitis CD, Elimelech M (2012) Electrochemical carbon-nanotube filter performance toward virus removal and inactivation in the presence of natural organic matter. Environ Sci Technol 46:1556–1564PubMedCrossRefPubMedCentralGoogle Scholar
  80. 80.
    Holt JK, Park HG, Wang Y, Stadermann M, Artyukhin AB, Grigoropoulos CP, Noy A, Bakajin O (2006) Fast mass transport through sub-2-nanometer carbon nanotubes. Science 312:1034–1037PubMedCrossRefPubMedCentralGoogle Scholar
  81. 81.
    Wong SS, Joselevich E, Woolley AT, Cheung CL, Lieber CM (1998) Covalently functionalized nanotubes as nanometre-sized probes in chemistry and biology. Nature 394:52PubMedCrossRefPubMedCentralGoogle Scholar
  82. 82.
    Collins PG, Bradley K, Ishigami M, Zettl DA (2000) Extreme oxygen sensitivity of electronic properties of carbon nanotubes. Science 287:1801–1804PubMedCrossRefPubMedCentralGoogle Scholar
  83. 83.
    Krishnan A, Dujardin E, Ebbesen TW, Yianilos PN, Treacy MMJ (1998) Young’s modulus of single-walled nanotubes. Phys Rev B 58:14013CrossRefGoogle Scholar
  84. 84.
    Yu MF, Files BS, Arepalli S, Ruoff RS (2000) Tensile loading of ropes of single wall carbon nanotubes and their mechanical properties. Phys Rev Lett 84:5552PubMedCrossRefPubMedCentralGoogle Scholar
  85. 85.
    Kang I, Heung YY, Kim JH, Lee JW, Gollapudi R, Subramaniam S, Narasimhadevara S, Hurd D, Kirikera GR, Shanov V, Schulz MJ (2006) Introduction to carbon nanotube and nanofiber smart materials. Compos Part B Eng 37:382–394CrossRefGoogle Scholar
  86. 86.
    Long RQ, Yang RT (2001) Carbon nanotubes as superior sorbent for dioxin removal. J Am Chem Soc 123:2058–2059PubMedCrossRefPubMedCentralGoogle Scholar
  87. 87.
    Pan B, Xing B (2008) Adsorption mechanisms of organic chemicals on carbon nanotubes. Environ Sci Technol 42:9005–9013PubMedCrossRefPubMedCentralGoogle Scholar
  88. 88.
    Agnihotri S, Mota JP, Rostam-Abadi M, Rood MJ (2005) Structural characterization of single walled carbon nanotube bundles by experiment and molecular simulation. Langmuir 21:896–904PubMedCrossRefPubMedCentralGoogle Scholar
  89. 89.
    Kang S, Herzberg M, Rodrigues DF, Elimelech M (2008) Antibacterial effects of carbon nanotubes: size does matter. Langmuir 24:6409–6413PubMedCrossRefPubMedCentralGoogle Scholar
  90. 90.
    Yan XM, Shi BY, Lu JJ, Feng CH, Wang DS, Tang HX (2008) Adsorption and desorption of atrazine on carbon nanotubes. J Colloid Interface Sci 321:30–38PubMedCrossRefPubMedCentralGoogle Scholar
  91. 91.
    Das R (2017) Nanohybrid catalyst based on carbon nanotube. In: Carbon nanostructures. Springer International Publishing AG. Scholar
  92. 92.
    European Commission, Directive 2006/121/EC of the European Parliament and of the Council of 18 December 2006 amending Council Directive 67/548/EEC on the approximation of laws, regulations and administrative provisions relating to the classification, packaging and labelling of dangerous substances in order to adapt it to Regulation (EC) No. 1907/2006 concerning the Registration, Evaluation, Authorization and Restriction of Chemicals (REACH) and establishing a European Chemicals Agency. Off J Eur Union, L 396/850 of 30.12.2006, Office for Official Publications of the European Communities (OPOCE), LuxembourgGoogle Scholar
  93. 93.
    Wang Y, Chen J, Tang W, Xia D, Liang Y, Li X (2019) Modeling adsorption of organic pollutants onto single-walled carbon nanotubes with theoretical molecular descriptors using MLR and SVM algorithms. Chemosphere 214:79–84PubMedCrossRefPubMedCentralGoogle Scholar
  94. 94.
    Ghosh S, Ojha PK, Roy K (2019) Exploring QSPR modeling for adsorption of hazardous synthetic organic chemicals (SOCs) by SWCNTs. Chemosphere 228:545–555PubMedPubMedCentralCrossRefGoogle Scholar
  95. 95.
    Roy K, Ambure P, Kar S, Ojha PK (2018) Is it possible to improve the quality of predictions from an “intelligent” use of multiple QSAR/QSPR/QSTR models? J Chemometr 32:e2992CrossRefGoogle Scholar
  96. 96.
    Lata S (2018) Concentration dependent adsorption of aromatic organic compounds by SWCNTs: Quantum-mechanical descriptors for nano-toxicological studies of biomolecules and agrochemicals. J Mol Graph Model 85:232–241PubMedCrossRefPubMedCentralGoogle Scholar
  97. 97.
    Fuguet E, Ràfols C, Bosch E, Abraham MH, Rosés M (2002) Solute solvent interactions in micellar electrokinetic chromatography. J Chromatogr A 942:237–248PubMedCrossRefPubMedCentralGoogle Scholar
  98. 98.
    Platts JA, Abraham MH, Zhao YH, Hersey A, Ijaz L, Butina D (2001) Correlation and prediction of a large blood-brain distribution data set-an LFER study. Eur J Med Chem 36:719–730PubMedCrossRefPubMedCentralGoogle Scholar
  99. 99.
    Ding H, Chen C, Zhang X (2016) Linear solvation energy relationship for the adsorption of synthetic organic compounds on single-walled carbon nanotubes in water. SAR QSAR Environ Res 27:31–45PubMedCrossRefPubMedCentralGoogle Scholar
  100. 100.
    Ersan G, Apul OG, Karanfill T (2016) Linear solvation energy relationship (LSER) for adsorption of organic compounds by carbon nanotubes. Water Res 98:28–38PubMedCrossRefPubMedCentralGoogle Scholar
  101. 101.
    Yu X, Sun W, Ni J (2015) LSER model for organic compounds adsorption by single walled carbon nanotubes: comparison with multi-walled carbon nanotubes and activated carbon. Environ Pollut 206:652e660CrossRefGoogle Scholar
  102. 102.
    Liu Y, Zhang J, Chen X, Zheng J, Wang G, Liang G (2014) Insights into the adsorption of simple benzene derivatives on carbon nanotubes. RSC Adv 4:58036–58046CrossRefGoogle Scholar
  103. 103.
    Lata S (2019) Exploring the role of quantum-mechanical descriptors in the concentration-dependent adsorption of aromatic organic compounds by multiwalled carbon nanotubes. Int J Quantum Chem 119:e25825CrossRefGoogle Scholar
  104. 104.
    Ahmadi S, Akbari A (2018) Prediction of the adsorption coefficients of some aromatic compounds on multi-wall carbon nanotubes by the Monte Carlo method. SAR QSAR Environ Res 29:895–909PubMedCrossRefPubMedCentralGoogle Scholar
  105. 105.
  106. 106.
    Paszkiewicz M, Sikorska C, Leszczyńska D, Stepnowski P (2018) Helical multi-walled carbon nanotubes as an efficient material for the dispersive solid-phase extraction of low and high molecular weight polycyclic aromatic hydrocarbons from water samples: theoretical study. Water Air Soil Pollut 229:253PubMedPubMedCentralCrossRefGoogle Scholar
  107. 107.
    Wang Y, Yan F, Jia Q, Wang Q (2017) Assessment for multi-endpoint values of carbon nanotubes: quantitative nanostructure-property relationship modeling with norm indexes. J Mol Liq 248:399–405CrossRefGoogle Scholar
  108. 108.
    Heidari A, Fatemi MH (2017) A theoretical approach to model and predict the adsorption coefficients of some small aromatic molecules on carbon nanotube. JCCS 64:289–295Google Scholar
  109. 109.
    Wang Y, Xing F, Zhang H, Lou K (2016) Experimental and theoretical investigation on the interaction of carboxylic multi-walled carbon nanotubes with bisphenol AF. Colloids Surf A Physicochem Eng Asp 497:45–52CrossRefGoogle Scholar
  110. 110.
    Toropova AP, Toropov AA (2016) Assessment of nano-QSPR models of organic contaminant absorption by carbon nanotubes for ecological impact studies. Mater Dis 4:22–28Google Scholar
  111. 111.
    Apul OG, Wang Q, Shao T, Rieck JR, Karanfil T (2013) Predictive model development for adsorption of aromatic contaminants by multi-walled carbon nanotubes. Environ Sci Technol 47:2295–2303PubMedCrossRefPubMedCentralGoogle Scholar
  112. 112.
    Rahimi-Nasrabadi M, Akhoondi R, Pourmortazavi SM, Ahmadi F (2015) Predicting adsorption of aromatic compounds by carbon nanotubes based on quantitative structure property relationship principles. J Mol Struct 1099:510–515CrossRefGoogle Scholar
  113. 113.
  114. 114.
    Hassanzadeh Z, Kompany-Zareh M, Ghavami R, Gholami S, Malek-Khatabi A (2015) Combining radial basis function neural network with genetic algorithm to QSPR modeling of adsorption on multi-walled carbon nanotubes surface. J Mol Struct 1098:191–198CrossRefGoogle Scholar
  115. 115.
    Ersan G, Apul OG, Karanfil T (2019) Predictive models for adsorption of organic compounds by Graphenenanosheets: comparison with carbon nanotubes. Sci Total Environ 654:28–34PubMedCrossRefPubMedCentralGoogle Scholar
  116. 116.
    Wang QL, Apul OG, Xuan P, Luo F, Karanfil T (2013) Development of a 3D QSPR model for adsorption of aromatic compounds by carbon nanotubes: comparison of multiple linear regression, artificial neural network and support vector machine. RSC Adv 3:23924–23934CrossRefGoogle Scholar
  117. 117.
    Salahinejad M, Zolfonoun E (2018) An exploratory study using QICAR models for prediction of adsorption capacity of multi-walled carbon nanotubes for heavy metal ions. SAR QSAR Environ Res 29:997–1009PubMedCrossRefPubMedCentralGoogle Scholar
  118. 118.
    Ali I, Alharbi OM, ALOthman ZA, Al-Mohaimeed AM, Alwarthan A (2019) Modeling of fenuron pesticide adsorption on CNTs for mechanistic insight and removal in water. Environ Res 170:389–397PubMedCrossRefPubMedCentralGoogle Scholar

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Authors and Affiliations

  1. 1.Drug Theoretics and Cheminformatics Laboratory, Department of Pharmaceutical TechnologyJadavpur UniversityKolkataIndia
  2. 2.Department of Pharmaceutical TechnologyUniversity of North BengalDarjeelingIndia

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