Predicting the bioconcentration of fragrance ingredients by rainbow trout using measured rates of in vitro intrinsic clearance

Laue, Heike; Gfeller, Hans; Jenner, Karen J.; Nichols, John W.; Kern, Susanne; Natsch, Andreas

doi:10.1021/es500904h

Publication type:	Article in scientific journal
Type of review:	Peer review (publication)
Title:	Predicting the bioconcentration of fragrance ingredients by rainbow trout using measured rates of in vitro intrinsic clearance
Authors:	Laue, Heike Gfeller, Hans Jenner, Karen J. Nichols, John W. Kern, Susanne Natsch, Andreas
et. al:	No
DOI:	10.1021/es500904h
Published in:	Environmental Science & Technology
Volume(Issue):	48
Issue:	16
Page(s):	9486
Pages to:	9495
Issue Date:	19-Aug-2014
Publisher / Ed. Institution:	American Chemical Society
ISSN:	0013-936X 1520-5851
Language:	English
Subjects:	Animal; Biotransformation; Cosmetic; Fish; In vitro technique; Liver; Oncorhynchus mykiss; Water pollutant, chemical; Theoretical model
Subject (DDC):	572: Biochemistry
Abstract:	Bioaccumulation in aquatic species is a critical end point in the regulatory assessment of chemicals. Few measured fish bioconcentration factors (BCFs) are available for fragrance ingredients. Thus, predictive models are often used to estimate their BCFs. Because biotransformation can reduce chemical accumulation in fish, models using QSAR-estimated biotransformation rates have been developed. Alternatively, biotransformation can be measured by in vitro methods. In this study, biotransformation rates for nine fragrance ingredients were measured using trout liver S9 fractions and used as inputs to a recently refined in vitro-in vivo extrapolation (IVIVE) model. BCFs predicted by the model were then compared to (i) in vivo BCFs, (ii) BCFs predicted using QSAR-derived biotransformation rates, (iii) BCFs predicted without biotransformation, and (iv) BCFs predicted by a well-known regression model. For fragrance ingredients with relatively low (<4.7) log K(OW) values, all models predicted BCFs below a bioaccumulation threshold of 1000. For chemicals with higher (4.7-5.8) log K(OW) values, the model incorporating measured in vitro biotransformation rates and assuming no correction for potential binding effects on hepatic clearance provided the most accurate predictions of measured BCFs. This study demonstrates the value of integrating measured biotransformation rates for prediction of chemical bioaccumulation in fish.
URI:	https://digitalcollection.zhaw.ch/handle/11475/23986
Fulltext version:	Published version
License (according to publishing contract):	Licence according to publishing contract
Departement:	Life Sciences and Facility Management
Organisational Unit:	Institute of Chemistry and Biotechnology (ICBT)
Appears in collections:	Publikationen Life Sciences und Facility Management

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Laue, H., Gfeller, H., Jenner, K. J., Nichols, J. W., Kern, S., & Natsch, A. (2014). Predicting the bioconcentration of fragrance ingredients by rainbow trout using measured rates of in vitro intrinsic clearance. Environmental Science & Technology, 48(16), 9486–9495. https://doi.org/10.1021/es500904h

Laue, H. et al. (2014) ‘Predicting the bioconcentration of fragrance ingredients by rainbow trout using measured rates of in vitro intrinsic clearance’, Environmental Science & Technology, 48(16), pp. 9486–9495. Available at: https://doi.org/10.1021/es500904h.

H. Laue, H. Gfeller, K. J. Jenner, J. W. Nichols, S. Kern, and A. Natsch, “Predicting the bioconcentration of fragrance ingredients by rainbow trout using measured rates of in vitro intrinsic clearance,” Environmental Science & Technology, vol. 48, no. 16, pp. 9486–9495, Aug. 2014, doi: 10.1021/es500904h.

LAUE, Heike, Hans GFELLER, Karen J. JENNER, John W. NICHOLS, Susanne KERN und Andreas NATSCH, 2014. Predicting the bioconcentration of fragrance ingredients by rainbow trout using measured rates of in vitro intrinsic clearance. Environmental Science & Technology. 19 August 2014. Bd. 48, Nr. 16, S. 9486–9495. DOI 10.1021/es500904h

Laue, Heike, Hans Gfeller, Karen J. Jenner, John W. Nichols, Susanne Kern, and Andreas Natsch. 2014. “Predicting the Bioconcentration of Fragrance Ingredients by Rainbow Trout Using Measured Rates of in Vitro Intrinsic Clearance.” Environmental Science & Technology 48 (16): 9486–95. https://doi.org/10.1021/es500904h.

Laue, Heike, et al. “Predicting the Bioconcentration of Fragrance Ingredients by Rainbow Trout Using Measured Rates of in Vitro Intrinsic Clearance.” Environmental Science & Technology, vol. 48, no. 16, Aug. 2014, pp. 9486–95, https://doi.org/10.1021/es500904h.