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Environmental fate & pathways

Bioaccumulation: aquatic / sediment

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Reference
Endpoint:
bioaccumulation in aquatic species: fish
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Justification for type of information:
Estimated data generated using the EPI Suite program developed by the USEPA.
Qualifier:
according to
Guideline:
other: Modelling database
Principles of method if other than guideline:
Prediction done using BCFBAF (v3.00) model
GLP compliance:
not specified
Specific details on test material used for the study:
- Name of test material (as cited in study report): 2-hydroxypropyl octadec-9-enoate
- Molecular formula: C21 H40 O3
- Molecular weight: 340.544 g/mol
- Smiles notation: C(CC(OC[COOH](C)O)=O)CCCCC\C=C\CCCCCCCC
- InChl : 1S/C21H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)24-19-20(2)22/h10-11,20,22H,3-9,12-19H2,1-2H3/b11-10+
- Substance type: Organic
- Physical state: Liquid
Radiolabelling:
not specified
Vehicle:
not specified
Test organisms (species):
other: Fish
Route of exposure:
aqueous
Test type:
not specified
Water / sediment media type:
natural water: freshwater
Test temperature:
25 deg.C
Reference substance (positive control):
not specified
Key result
Temp.:
25 °C
Type:
BCF
Value:
2 006 L/kg
Basis:
whole body w.w.
Calculation basis:
other: estimated
Remarks on result:
other: Bioaccumulative

BCFBAF Program (v3.01) Results:

==============================

SMILES : O=C(OCC(O)C)CCCCCCCC=CCCCCCCCC

CHEM : 9-Octadecenoic acid (Z)-, monoester with 1,2-propanediol

MOL FOR: C21 H40 O3

MOL WT : 340.55

--------------------------------- BCFBAF v3.01 --------------------------------

Summary Results:

Log BCF (regression-based estimate): 3.30 (BCF = 2.01e+003 L/kg wet-wt)

Biotransformation Half-Life (days) : 0.899 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): 1.97 (BAF = 92.6 L/kg wet-wt)

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 7.46

Equation Used to Make BCF estimate:

Log BCF = -0.49 log Kow + 7.554 + Correction

Correction(s): Value

Alkyl chains (8+ -CH2- groups) -0.596

Estimated Log BCF = 3.302 (BCF = 2006 L/kg wet-wt)

Validity criteria fulfilled:
not specified
Conclusions:
From BCFBAF (v3.00) model of EPI suite Program, the estimated bio concentration factor (BCF) for 2-hydroxypropyl octadec-9-enoate is 2006 L/kg whole body w.w which exceed the bio concentration threshold of 2000. Thus it is concluded that 2-hydroxypropyl octadec-9-enoate is expected to bioaccumulate in the food chain.
Executive summary:

From BCFBAF (v3.00) model of EPI suite Program, the estimated bio concentration factor (BCF) for 2-hydroxypropyl octadec-9-enoate is 2006 L/kg whole body w.w which exceed the bio concentration threshold of 2000. Thus it is concluded that 2-hydroxypropyl octadec-9-enoate is expected to bioaccumulate in the food chain.

Description of key information

From BCFBAF (v3.00) model of EPI suite Program, the estimated bio concentration factor (BCF) for 2-hydroxypropyl octadec-9-enoate is 2006 L/kg whole body w.w which exceed the bio concentration threshold of 2000. Thus it is concluded that 2-hydroxypropyl octadec-9-enoate is expected to bioaccumulate in the food chain.

Key value for chemical safety assessment

BCF (aquatic species):
2 006 L/kg ww

Additional information

Three results including different predicted data from validated models and experimental data from authorative database for bioaccumulation (BCF) endpoint of target chemical 2-hydroxypropyl octadec-9-enoate (Cas no. 1330-80-9) were summarized as follows:

 

First prediction done using BCFBAF (v3.00) model indicate the estimated bio concentration factor (BCF) for 2-hydroxypropyl octadec-9-enoate is 2006 L/kg wet-wt which exceed the bio concentration threshold of 2000. Thus it is concluded that 2-hydroxypropyl octadec-9-enoate is expected to bioaccumulate in the food chain. 

Other predicted database PBT profiler indicates the Bioaccumulation factor (BCF) for test substance 2-hydroxypropyl octadec-9-enoate was estimated to be 2000 L/kg wet-wt at 25 deg.C. Based on the BCF concentration factor it is concluded that the test chemical 2-hydroxypropyl octadec-9-enoate is bioaccumulative in nature as it equal to the BCF criteria of 2000.

All above predicted results of target supported by experimental data of read across chemical Isopropyl Myristate (Cas no. 110-27-0) which suggest an estimated BCF of 2800 was calculated in fish for isopropyl myristate, using an estimated log Kow of 7.17 and a regression derived equation. This BCF suggests the potential for bioconcentration in aquatic organisms is very high.

 

Thus based on the above information for bioaccumulation endpoint, it can be concluded that the test substance 2-hydroxypropyl octadec-9-enoate (Cas no. 1330-80-9) is expected to be bioaccumulative in aquatic environment.