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Environmental fate & pathways

Bioaccumulation: aquatic / sediment

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Endpoint:
bioaccumulation in aquatic species, other
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
Not applicable
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
QSAR prediction
Reason / purpose:
reference to same study
Reason / purpose:
reference to other study
Qualifier:
according to
Guideline:
other: ECHA guidance on QSAR (R6)
Principles of method if other than guideline:
The Arnot-Gobas model estimates steady-state bioconcentration factor (BCF; L/kg) and bioaccumulation factor (BAF; L/kg) values for non-ionic organic chemicals in three general trophic levels of fish (i.e., lower, middle, and upper). The model is described in Arnot et al. (2008a,b and 2009). Additional documentation can be found in the help files of EPI Suite v4. Appendix K of BCFBAF model documentation contains detailed equations and model descriptions for BAF calculations
GLP compliance:
no
Remarks:
Calculations
Specific details on test material used for the study:
None
Radiolabelling:
no
Details on sampling:
None
Vehicle:
not specified
Details on preparation of test solutions, spiked fish food or sediment:
None
Test organisms (species):
no data
Route of exposure:
aqueous
Lipid content:
ca. 5 %
Remarks on result:
other: Lower trophic is for fish with about 5% lipid content
Key result
Type:
BCF
Value:
864.8 L/kg
Basis:
whole body w.w.
Details on kinetic parameters:
Bio Half-Life Normalized to 10 g fish at 15 deg C : 3.531 days

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

Whole Body Primary Biotransformation Rate Estimate for Fish:

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

------+-----+--------------------------------------------+---------+---------

TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE

------+-----+--------------------------------------------+---------+---------

Frag | 2 | Methyl [-CH3] | 0.2451 | 0.4902

Frag | 3 | -CH2- [cyclic] | 0.0963 | 0.2888

Frag | 1 | -CH - [cyclic] | 0.0126 | 0.0126

Frag | 3 | -C=CH [alkenyl hydrogen] | 0.0988 | 0.2965

Frag | 3 | -C=CH [alkenyl hydrogen] | 0.0000 | 0.0000

L Kow| * | Log Kow = 4.38 (user-entered ) | 0.3073 | 1.3462

MolWt| * | Molecular Weight Parameter | | -0.3494

Const| * | Equation Constant | | -1.5371

============+============================================+=========+=========

RESULT | LOG Bio Half-Life (days) | | 0.5478

RESULT | Bio Half-Life (days) | | 3.531

NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C |

============+============================================+=========+=========

Biotransformation Rate Constant:

kM (Rate Constant): 0.1964 /day (10 gram fish)

kM (Rate Constant): 0.1104 /day (100 gram fish)

kM (Rate Constant): 0.06209 /day (1 kg fish)

kM (Rate Constant): 0.03491 /day (10 kg fish)

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

Estimated Log BCF (upper trophic) = 2.963 (BCF = 917.8 L/kg wet-wt)

Estimated Log BAF (upper trophic) = 2.969 (BAF = 931.1 L/kg wet-wt)

Estimated Log BCF (mid trophic) = 2.953 (BCF = 896.6 L/kg wet-wt)

Estimated Log BAF (mid trophic) = 2.976 (BAF = 945.2 L/kg wet-wt)

Estimated Log BCF (lower trophic) = 2.937 (BCF = 864.8 L/kg wet-wt)

Estimated Log BAF (lower trophic) = 2.988 (BAF = 973.7 L/kg wet-wt)

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

Estimated Log BCF (upper trophic) = 3.374 (BCF = 2367 L/kg wet-wt)

Estimated Log BAF (upper trophic) = 3.982 (BAF = 9604 L/kg wet-wt)

Validity criteria fulfilled:
not applicable
Remarks:
Calculations
Conclusions:
The calculated BCF is 864.8 L/kg wet/wet.
Executive summary:

The bioconcentration factor was estimated by calculation with BCFBAF tool v3.01, part of EPIWIN software v4.1.

The calculated BCF is 864.8 L/kg wet/wet.

Endpoint:
bioaccumulation in aquatic species, other
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
Not applicable
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
QSAR prediction
Reason / purpose:
reference to same study
Reason / purpose:
reference to other study
Qualifier:
according to
Guideline:
other: R6: ECHA guidance on QSARs
Deviations:
no
Principles of method if other than guideline:
The BCFBAF Program updates the BCF estimation methodology of the BCFWIN program by using an updated and better evaluated BCF database for selecting training and validation datasets (Arnot et al. 2003, 2006, 2008a, 2008b, 2009). The same regression methodology used to derive the original BCFWIN method was used to derive the BCFBAF model for estimating BCF. The BCFBAF program estimates BCF of organic chemicals using the chemical’s Log Kow. .
GLP compliance:
no
Remarks:
Calculations
Specific details on test material used for the study:
None
Radiolabelling:
no
Details on sampling:
None
Vehicle:
not specified
Details on preparation of test solutions, spiked fish food or sediment:
None
Test organisms (species):
no data
Route of exposure:
aqueous
Key result
Type:
BCF
Value:
360.5 L/kg
Basis:
whole body w.w.
Details on kinetic parameters:
No kinetic parameter

Results from EPIWIN

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

BCF (Bioconcentration Factor):

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

 

Log Kow (experimental): 4.38

Log Kow used by BCF estimates: 4.38 (user entered)

 

Equation Used to Make BCF estimate:

  Log BCF = 0.6598 log Kow - 0.333 + Correction

 

     Correction(s):                   Value

      No Applicable Correction Factors

 

  Estimated Log BCF = 2.557 (BCF = 360.5 L/kg wet-wt)

Validity criteria fulfilled:
not applicable
Remarks:
Calculations
Conclusions:
The calculated BCF is 360.5 L/kg wet/wet.
Executive summary:

The bioconcentration factor was estimated by calculation with BCFWIN tool, part of EPIWIN software.

The calculated BCF is 360.5 L/kg wet/wet.

Description of key information

The bioconcentration factor (BCF) of d-limonene was estimated by two QSAR models:
- BCFBAF v3.01 module of EPI Suite (v4.0) - Regression-based estimate
- BCF-BAF v3.01 module of EPI Suite (v4.0) (including biotransformation) - Arnot-Gobas lower trophic level

The prediction including biotransformation rate estimates is the most appropriate for monoterpene substances, such as d-limonene.

The estimated fish BCF of d-limonene is 690.1 L/kg (geometric mean of results of the two QSAR models): it is the most conservative value obtained with both models according to ECHA guidance (chapter R.7.c, 2017) recomendation on evaluation of non-testing data.

Key value for chemical safety assessment

BCF (aquatic species):
690.1 L/kg ww

Additional information

The estimated fish BCF of d-limonene is defined as the most conservative value otained with both models according to ECHA guidance (chapter R.7.c, 2017) recommendation on evaluation of non testing data.

This conservative value is considered as the endpoint defining the substance potential for bioaccumulation and can be used as input parameter for environmental risk assessment.