Propane-1,2,3-triyl 3,5,5-trimethylhexanoate

Bioaccumulation: aquatic / sediment

Link to relevant study record(s)

Reference

Endpoint:

bioaccumulation in aquatic species, other

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: Validated QSAR model.

Justification for type of information:

QSAR prediction: migrated from IUCLID 5.6

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 organisms (species):

other: Fish

Route of exposure:

aqueous

Test type:

other: calculation

Water / sediment media type:

natural water: freshwater

Details on estimation of bioconcentration:

BASIS FOR CALCULATION OF BCF
- Estimation software: BCFBAF v3.01
- Result based on calculated log Pow of: 9.2 (estimated, KOWWIN v1.68)

Type:

BCF

Value:

0.94 L/kg

Basis:

whole body w.w.

Remarks on result:

other: Arnot-Gobas (including biotransformation rate estimates, upper trophic)

Type:

BAF

Value:

0.94 L/kg

Basis:

whole body w.w.

Remarks on result:

other: Arnot-Gobas (including biotransformation rate estimates, upper trophic)

Details on results:

For detailed description on the model and its applicability, see "Any other information on materials and methods incl. tables".

 

Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):

Estimated Log BCF (upper trophic) = -0.029 (BCF = 0.9355 L/kg wet-wt)

Estimated Log BAF (upper trophic) = -0.025 (BAF = 0.943 L/kg wet-wt)

Estimated Log BCF (mid trophic)  = -0.004 (BCF = 0.9899 L/kg wet-wt)

Estimated Log BAF (mid trophic)  = 0.157 (BAF = 1.437 L/kg wet-wt)

Estimated Log BCF (lower trophic) = 0.002 (BCF = 1.005 L/kg wet-wt)

Estimated Log BAF (lower trophic) = 0.699 (BAF = 5.004 L/kg wet-wt)

 

Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):

Estimated Log BCF (upper trophic) = 1.807 (BCF = 64.19 L/kg wet-wt)

Estimated Log BAF (upper trophic) = 5.506 (BAF = 3.208e+005 L/kg wet-wt)

Biotransformation Rate Constant:

kM (Rate Constant): 2.448 /day (10 gram fish)

kM (Rate Constant): 1.377 /day (100 gram fish)

kM (Rate Constant): 0.7742 /day (1 kg fish)

kM (Rate Constant): 0.4354 /day (10 kg fish)

 

Description of key information

Propane-1,2,3-triyl 3,5,5-trimethylhexanoate is expected to show low potential for bioaccumulation

Additional information

Experimental data are not available. According to the Guidance on information requirements and chemical safety assessment, Chapter R7.c (ECHA, 2012), the potential for bioaccumulation can be estimated from the log Kow value of the substance as a screening approach. Generally, at log Kow values > 6 a decrease in BCF values is observed, probably caused by the reduced uptake with the expected increasing molecular size of such substances. Even though experimental data evaluating bioaccumulation for substances with log Kow > 10 (such as propane-1,2,3-triyl 3,5,5-trimethylhexanoate (CAS No. 56554-53-1)) is not known, these substances are expected to have BCF values < 2000 L/kg (criterion used to consider a substance Bioaccumulative)(Guidance on information requirements and chemical safety assessment, Chapter 11 (ECHA, 2012). The estimated bioconcentration (BCF) and bioaccumulation (BAF) values, calculated using the BCFBAF v3.01 program (Estimation Programs Interface Suite™ for Microsoft® Windows v 4.10., US EPA), were 0.94 L/kg. Even though the substance is not within the applicability domain of the model the estimated values can be considered as supporting data indicating low bioaccumulation of the substances.
Based on the above information, no potential for bioaccumulation is to be expected for propane-1,2,3-triyl 3,5,5-trimethylhexanoate.