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Environmental fate & pathways

Bioaccumulation: aquatic / sediment

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Reference
Endpoint:
bioaccumulation in aquatic species, other
Remarks:
all trophic levels
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
September 2014
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Validated QSAR model. Calculation for 2-butyl octanoic acid
Justification for type of information:
QSAR prediction
Qualifier:
no guideline followed
Principles of method if other than guideline:
Calculation based on BCFBAF v3.01, Estimation Programs Interface Suite™ for Microsoft® Windows v 4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
GLP compliance:
no
Test type:
other: calculation
Details on estimation of bioconcentration:
BASIS INFORMATION
- Measured/calculated logPow: calculated log Pow (US EPA EPI Suite, program KOAWIN v1.10)

BASIS FOR CALCULATION OF BCF
- Estimation software: US EPA EPI Suite v4.00, program BCFBAF v3.01
- Result based on calculated log Pow of: 4.43 (estimated, KOWWIN v.1.68)
Key result
Type:
BCF
Value:
3.162 L/kg
Basis:
whole body w.w.
Remarks on result:
other: regression-based method
Key result
Type:
BCF
Value:
922.9
Basis:
whole body w.w.
Remarks on result:
other: Arnot Gobas (including biotransformation rate estimates, upper trophic)

Estimated Log BCF from regression-based method = 0.5 (BCF = 3.162 L/kg wet-wt)

Estimated Log BCF from Arnot-Gobas method (upper trophic) = 2.965 (BCF = 922.9)

Estimated Log BAF from Arnot-Gobas method (upper trophic) = 2.977 (BAF = 947.9)

Validity criteria fulfilled:
not applicable
Conclusions:
Estimated BCF from regression-based method and BCF from Arnot-Gobas method values of 3.162 (log BCF = 0.5) and 922.9 (log BCF 2.965 - upper trophic) respectively indicate a low bioaccumulation potential of the similar substance 2-butyl octanoic acid in aquatic organisms.
Executive summary:

The BCF of the read-across substance n-undecanoic acid (log Pow = 4.2) was estimated to be 3.162 L/kg ww (log BCF 0.5) regression-based method using the program BCFBAF v3.01 (Part of US EPA EPI Suite v4.00). In addition, a BCF (upper trophic) of 947.9 (log BCF = 2.977) was calculated using the method of Arnot-Gobas.

 

The low BCF/BAF values indicate a low potential of the similar substance 2 -butyl octanoic acid for bioaccumulation in aquatic organisms.

Description of key information

Estimated BCF from regression-based method of 3.162 (log BCF = 0.5) indicates a low bioaccumulation potential of the similar substance 2-butyl octanoic acid in aquatic organisms.

Key value for chemical safety assessment

BCF (aquatic species):
3.162 L/kg ww

Additional information

These calculated BCF values likely overestimate the potential for the aliphatic acids to bioaccumulate because of the rapid and extensive metabolism of aliphatic acids in animals and plants.