Predicting the Bioconcentration of Fragrance Ingredients by Rainbow Trout Using Measured Rates of in Vitro Intrinsic Clearance

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 chemica...

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Bibliographic Details
Published in:Environmental science & technology 2014-08, Vol.48 (16), p.9486-9495
Main Authors: Laue, Heike, Gfeller, Hans, Jenner, Karen J, Nichols, John W, Kern, Susanne, Natsch, Andreas
Format: Article
Language:English
Subjects:
Analytical chemistry
Animals
Bioaccumulation
Biotransformation
Cosmetics - chemistry
Fishes - metabolism
In Vitro Techniques
Liver - drug effects
Liver - metabolism
Models, Theoretical
Nonnative species
Oncorhynchus mykiss
Oncorhynchus mykiss - metabolism
Perfumes
Trout
Water Pollutants, Chemical - pharmacokinetics
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Summary: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 (
ISSN:0013-936X
1520-5851
DOI:10.1021/es500904h