Registration Dossier
Registration Dossier
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EC number: 227-813-5 | CAS number: 5989-27-5
Bioaccumulation: aquatic / sediment
Administrative data
Link to relevant study record(s)
- 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 for cross-reference:
- reference to same study
- Reason / purpose for cross-reference:
- reference to other study
- Qualifier:
- according to guideline
- 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
- 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 for cross-reference:
- reference to same study
- Reason / purpose for cross-reference:
- reference to other study
- Qualifier:
- according to guideline
- 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
- 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.
Referenceopen allclose all
===========================================================
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)
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)
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.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
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