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Read-Across for Regulatory Ecotoxicology

  • Gulcin Tugcu
  • Serli Önlü
  • Ahmet Aydin
  • Melek Türker SaçanEmail author
Protocol
Part of the Methods in Pharmacology and Toxicology book series (MIPT)

Abstract

Given the magnitude of chemicals that require ecotoxicity assessments for regulatory purposes, read-across allows for the filling in certain data requirements, such as endpoint estimation, screening and prioritization, and hazard identification, provided that they are justified and documented. In this chapter, we present a recompilation of recognized regulations and guidelines, as well as software and tools, used in grouping and read-across for ecotoxicology-related endpoints. Additionally, an exemplary read-across study for the bioconcentration factor prediction is included.

Key words

Read-across Ecotoxicology Regulatory Data gaps REACH Regulation Alternative methods Similarity Chemical analogue Chemical category 

Abbreviations

ADI

Applicability domain index

BCF

Bioconcentration factor

CAS

Chemical Abstracts Service

ECETOC

European Centre for Ecotoxicology and Toxicology of Chemicals

ECHA

European Chemicals Agency

EFSA

European Food Safety Authority

EU

European Union

FDA

Food and Drug Administration

HPV

High production volume

KNN

K-nearest neighbor

LOAEL

Lowest-observed-adverse-effect level

NOAEL

No-observed-adverse-effect level

NTM

Non-testing methods

OECD

Organisation for Economic Co-operation and Development

PBT/vPvB

Persistent, bioaccumulative, and toxic/very persistent and very bioaccumulative

QSAR

Quantitative structure-activity relationship

REACH

Registration, Evaluation, Authorisation and Restriction of Chemicals

US EPA

United States Environmental Protection Agency

References

  1. 1.
  2. 2.
    Judson R, Richard A, Dix DJ, Houck K, Martin M, Kavlock R, Dellarco V, Henry T, Holderman T, Sayre P (2008) The toxicity data landscape for environmental chemicals. Environ Health Perspect 117(5):685–695CrossRefGoogle Scholar
  3. 3.
    European Commission, Regulation No. 1907/2006 of the European Parliament and of the Council of 18 December 2006 Concerning the Registration, Evaluation, Authorisation and Restriction of Chemicals (REACH). Official Journal of the European Union, L 396/1–849Google Scholar
  4. 4.
  5. 5.
    Çevre ve Şehircilik Bakanlığı, Kimyasalların Kaydı, Değerlendirilmesi, İzni ve Kısıtlanması Hakkında Yönetmelik (KKDİK). Türkiye Cumhuriyeti Resmi Gazete, 23 Haziran 2017, Sayı: 30105 (Mükerrer), 464–855Google Scholar
  6. 6.
  7. 7.
    Guidance Document for using the OECD (Q)SAR application toolbox to develop chemical categories guidance on grouping of chemicals, OECD series on testing and assessment No. 102, 2009Google Scholar
  8. 8.
    Mellor C, Robinson RM, Benigni R, Ebbrell D, Enoch S, Firman J, Madden J, Pawar G, Yang C, Cronin M (2019) Molecular fingerprint-derived similarity measures for toxicological read-across: recommendations for optimal use. Regul Toxicol Pharmacol 101:121–134CrossRefGoogle Scholar
  9. 9.
    Organisation for Economic Cooperation and Development (OECD) (2014) Guidance on grouping of chemicals, 2nd edn, No. 194, series on testing & assessment. ENV/JM/MONO(2014)4, OECD, ParisGoogle Scholar
  10. 10.
  11. 11.
    Sobanska MA, Cesnaitis R, Sobanski T, Versonnen B, Bonnomet V, Tarazona JV, De Coen W (2014) Analysis of the ecotoxicity data submitted within the framework of the REACH Regulation. Part 1. General overview and data availability for the first registration deadline. Sci Total Environ 470:1225–1232CrossRefGoogle Scholar
  12. 12.
    Chesnut M, Yamada T, Adams T, Knight D, Kleinstreuer N, Kass G, Luechtefeld T, Hartung T, Maertens A (2018) Regulatory acceptance of read-across. ALTEX 35(3):413–419CrossRefGoogle Scholar
  13. 13.
    Ball N, Cronin MT, Shen J, Blackburn K, Booth ED, Bouhifd M, Donley E, Egnash L, Hastings C, Juberg DR (2016) t4 report: toward good read-across practice (GRAP) guidance. ALTEX 33(2):149CrossRefGoogle Scholar
  14. 14.
    Guidance on Grouping of Chemicals (2007) OECD series on testing and assessment No. 80, Organisation for Economic Co-operation and Development, ParisGoogle Scholar
  15. 15.
    ECHA, Guidance on Information Requirements and Chemical Safety Assessment. Chapter R.6: QSARs and grouping of chemicalsGoogle Scholar
  16. 16.
    Read-Across Assessment Framework (RAAF) (2015) ECHA-15-R-07-ENGoogle Scholar
  17. 17.
    Read-Across Assessment Framework (RAAF) (2017) ECHA-17-R-01-ENGoogle Scholar
  18. 18.
    ECETOC (2012) Technical Report 116 Category Approaches, Read-Across, (Q)SARGoogle Scholar
  19. 19.
    Patlewicz G, Cronin MT, Helman G, Lambert JC, Lizarraga LE, Shah I (2018) Navigating through the minefield of read-across frameworks: a commentary perspective. Comput Toxicol 6:39CrossRefGoogle Scholar
  20. 20.
    Organisation for Economic Cooperation and Development (OECD), Report on Considerations from Case Studies on Integrated Approaches for Testing and Assessment (IATA), First Review Cycle (2015) Case studies on grouping methods as a part of IATA, No. 250, series on testing & assessment. ENV/JM/MONO(2016)Google Scholar
  21. 21.
    Organisation for Economic Cooperation and Development (OECD) (2018) Report on considerations from case studies on integrated approaches for testing and assessment (IATA), third review cycle (2017), case studies on grouping methods as a part of IATA, No. 289, series on testing & assessment. ENV/JM/MONO(2018) 25, OECD, Paris.Google Scholar
  22. 22.
    Wu S, Blackburn K, Amburgey J, Jaworska J, Federle T (2010) A framework for using structural, reactivity, metabolic and physicochemical similarity to evaluate the suitability of analogs for SAR-based toxicological assessments. Regul Toxicol Pharmacol 56(1):67–81CrossRefGoogle Scholar
  23. 23.
    Vink S, Mikkers J, Bouwman T, Marquart H, Kroese E (2010) Use of read-across and tiered exposure assessment in risk assessment under REACH–A case study on a phase-in substance. Regul Toxicol Pharmacol 58(1):64–71CrossRefGoogle Scholar
  24. 24.
    SIDS Initial Assessment Report for SIAM 17 (2003) Propylene glycol ethers, AronaGoogle Scholar
  25. 25.
    Schüürmann G, Ebert R-U, Kühne R (2011) Quantitative read-across for predicting the acute fish toxicity of organic compounds. Environ Sci Technol 45(10):4616–4622CrossRefGoogle Scholar
  26. 26.
    Cronin MTD, Madden JC, Roberts DR, Enoch SJ (2013) Chemical toxicity prediction: category formation and read-across, vol 17. Royal Society of Chemistry, CambridgeGoogle Scholar
  27. 27.
    Madden JC (2013) Sources of chemical information, toxicity data and assessment of their quality. In: Cronin MTD , Madden JC, Enoch SJ, Roberts DW (eds) Chemical toxicity prediction: category formation and read-across. Royal Society of Chemistry, Cambridge, pp 98–126CrossRefGoogle Scholar
  28. 28.
    Cronin MTD (2013) Evaluation of categories and read-across for toxicity prediction allowing for regulatory acceptance. In: Chemical toxicity prediction: category formation and read-across. Royal Society of Chemistry, Cambridge, pp 155–167Google Scholar
  29. 29.
    Cronin MTD (2013) The state of the art and future directions of category formation and read-across for toxicity prediction. In: Chemical toxicity prediction: category formation and read-across. Royal Society of Chemistry, Cambridge, pp 168–179Google Scholar
  30. 30.
    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(20):11384–11395CrossRefGoogle Scholar
  31. 31.
    Low Y, Sedykh A, Fourches D, Golbraikh A, Whelan M, Rusyn I, Tropsha A (2013) Integrative chemical–biological read-across approach for chemical hazard classification. Chem Res Toxicol 26(8):1199–1208CrossRefGoogle Scholar
  32. 32.
    Rorije E, Aldenberg T, Peijnenburg W (2013) Read-across estimates of aquatic toxicity for selected fragrances. Altern Lab Anim 41:77–90CrossRefGoogle Scholar
  33. 33.
    Oomen A, Bleeker E, Bos P, van Broekhuizen F, Gottardo S, Groenewold M, Hristozov D, Hund-Rinke K, Irfan M-A, Marcomini A (2015) Grouping and read-across approaches for risk assessment of nanomaterials. Int J Environ Res Public Health 12(10):13415–13434CrossRefGoogle Scholar
  34. 34.
    Schultz T, Amcoff P, Berggren E, Gautier F, Klaric M, Knight D, Mahony C, Schwarz M, White A, Cronin M (2015) A strategy for structuring and reporting a read-across prediction of toxicity. Regul Toxicol Pharmacol 72(3):586–601CrossRefGoogle Scholar
  35. 35.
    Benfenati E, Roncaglioni A, Petoumenou M, Cappelli C, Gini G (2015) Integrating QSAR and read-across for environmental assessment. SAR QSAR Environ Res 26(7–9):605–618CrossRefGoogle Scholar
  36. 36.
    Stanton K, Kruszewski FH (2016) Quantifying the benefits of using read-across and in silico techniques to fulfill hazard data requirements for chemical categories. Regul Toxicol Pharmacol 81:250–259CrossRefGoogle Scholar
  37. 37.
    Zhu H, Bouhifd M, Kleinstreuer N, Kroese ED, Liu Z, Luechtefeld T, Pamies D, Shen J, Strauss V, Wu S (2016) t4 report: supporting read-across using biological data. ALTEX 33(2):167CrossRefGoogle Scholar
  38. 38.
    Schultz TW, Przybylak KR, Richarz A-N, Mellor CL, Bradbury SP, Cronin MT (2017) Read-across of 90-day rat oral repeated-dose toxicity: a case study for selected 2-alkyl-1-alkanols. Comput Toxicol 2:28–38CrossRefGoogle Scholar
  39. 39.
    Gajewicz A (2017) Development of valuable predictive read-across models based on “real-life”(sparse) nanotoxicity data. Environ Sci Nano 4(6):1389–1403CrossRefGoogle Scholar
  40. 40.
    Stone V, Önlü S, Bergamaschi E, Carlander D, Costa A, Engelmann W, Ghanem A, Hartl S, Hristozov D, Scott-Fordsmand JJ (2017) Research priorities relevant to development or updating of nano-relevant regulations and guidelinesGoogle Scholar
  41. 41.
    Patlewicz G, Helman G, Pradeep P, Shah I (2017) Navigating through the minefield of read-across tools: a review of in silico tools for grouping. Comput Toxicol 3:1–18CrossRefGoogle Scholar
  42. 42.
    Floris M, Olla S (2018) Molecular similarity in computational toxicology. In: Computational toxicology. Springer, pp 171–179Google Scholar
  43. 43.
    Schultz TW, Richarz A-N, Cronin MT (2019) Assessing uncertainty in read-across: questions to evaluate toxicity predictions based on knowledge gained from case studies. Comput Toxicol 9:1–11CrossRefGoogle Scholar
  44. 44.
    Lombardo A, Raitano G, Gadaleta D, Benfenati E (2018) Criteria and application on the use of nontesting methods within a weight of evidence strategy. In: Computational toxicology. Springer, New York, pp 199–218Google Scholar
  45. 45.
    Valsecchi C, Grisoni F, Consonni V, Ballabio D (2019) Structural alerts for the identification of bioaccumulative compounds. Integr Environ Assess Manag 15(1):19–28CrossRefGoogle Scholar
  46. 46.
  47. 47.
  48. 48.
  49. 49.
  50. 50.
    Patlewicz G, Jeliazkova N, Safford R, Worth A, Aleksiev B (2008) An evaluation of the implementation of the Cramer classification scheme in the Toxtree software. SAR QSAR Environ Res 19(5–6):495–524CrossRefGoogle Scholar
  51. 51.
    Danish (Q)SAR Database, Division of Diet, Disease Prevention and Toxicology, National Food Institute, Technical University of Denmark. http://qsar.food.dtu.dk. Accessed Apr 2019
  52. 52.
    Golbamaki A, Franchi A, Manganelli S, Manganaro A, Gini G (2017) ToxDelta: a new program to assess how dissimilarity affects the effect of chemical substances. Drug Des 6(153):2169. –0138.1000153Google Scholar
  53. 53.
    Djoumbou-Feunang Y, Fiamoncini J, Gil-de-la-Fuente A, Greiner R, Manach C, Wishart DS (2019) BioTransformer: a comprehensive computational tool for small molecule metabolism prediction and metabolite identification. J Cheminform 11(1):2CrossRefGoogle Scholar
  54. 54.
    Pohanish RP (2014) Sittig’s handbook of pesticides and agricultural chemicals. William Andrew Publishing, Norwich, New York Google Scholar
  55. 55.
    ECHA Guidance on Information Requirements and Chemical Safety Assessment Chapter R.11: PBT/vPvB assessment Version 3.0 June 2017Google Scholar

Copyright information

© Springer Science+Business Media, LLC, part of Springer Nature 2020

Authors and Affiliations

  • Gulcin Tugcu
    • 1
  • Serli Önlü
    • 2
    • 3
  • Ahmet Aydin
    • 1
  • Melek Türker Saçan
    • 2
    Email author
  1. 1.Faculty of Pharmacy, Department of ToxicologyYeditepe UniversityIstanbulTurkey
  2. 2.Bogazici University, Institute of Environmental SciencesIstanbulTurkey
  3. 3.Corporate Product Safety/Henkel AG & Co. KGaADüsseldorfGermany

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