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EC number: 203-378-7 | CAS number: 106-25-2
Bioaccumulation: aquatic / sediment
Administrative data
Link to relevant study record(s)
- Endpoint:
- bioaccumulation: aquatic / sediment
- 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
- Remarks:
- BCF value calculated by using a QSAR Method
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
- Reason / purpose for cross-reference:
- reference to same study
- Reason / purpose for cross-reference:
- reference to other study
- Qualifier:
- no guideline required
- Principles of method if other than guideline:
- Calculations based on structure activity.
- GLP compliance:
- no
- Remarks:
- (not applicable)
- Specific details on test material used for the study:
- Details on properties of test surrogate or analogue material (migrated information):
not applicable - Radiolabelling:
- no
- Details on sampling:
- not applicable
- Details on preparation of test solutions, spiked fish food or sediment:
- not applicable
- Test organisms (species):
- no data
- Details on test organisms:
- No data
- Route of exposure:
- other: QSAR
- Test type:
- other: QSAR
- Water / sediment media type:
- not specified
- Hardness:
- not applicable
- Test temperature:
- not applicable
- pH:
- not applicable
- Dissolved oxygen:
- not applicable
- TOC:
- not applicable
- Salinity:
- not applicable
- Details on test conditions:
- not applicable
- Nominal and measured concentrations:
- not applicable
- Reference substance (positive control):
- not required
- Remarks:
- QSAR
- Details on estimation of bioconcentration:
- not applicable
- Type:
- other: log BCF
- Value:
- 1.488 dimensionless
- Remarks on result:
- other: regression-based estimate, BCFBAF v3.01
- Key result
- Type:
- BCF
- Value:
- 30.76 L/kg
- Basis:
- whole body w.w.
- Remarks on result:
- other: regression-based estimate, BCFBAF v3.01
- Details on kinetic parameters:
- no data
- Metabolites:
- no data
- Results with reference substance (positive control):
- no data
- Details on results:
- no data
- Reported statistics:
- no data
- Validity criteria fulfilled:
- yes
- Conclusions:
- BCF value of CAS 106-25-2 is 30.76 L/kg wet-wt.
- Executive summary:
BCF value of CAS 106-25-2 has been assessed by using BCFBAF v3.01 software. The results with the regression-based estimate approach is as following:
log BCF = 1.488 , BCF (L/kg) = 30.76
- Endpoint:
- bioaccumulation: aquatic / sediment
- 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
- Remarks:
- BCF value calculated by using a QSAR Method
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
- Reason / purpose for cross-reference:
- reference to same study
- Reason / purpose for cross-reference:
- reference to other study
- Qualifier:
- no guideline required
- Principles of method if other than guideline:
- Calculations based on structure activity.
- GLP compliance:
- no
- Remarks:
- (not applicable)
- Specific details on test material used for the study:
- Details on properties of test surrogate or analogue material (migrated information):
not applicable - Radiolabelling:
- no
- Details on sampling:
- not applicable
- Details on preparation of test solutions, spiked fish food or sediment:
- not applicable
- Test organisms (species):
- no data
- Details on test organisms:
- No data
- Route of exposure:
- other: QSAR
- Test type:
- other: QSAR
- Water / sediment media type:
- not specified
- Hardness:
- not applicable
- Test temperature:
- not applicable
- pH:
- not applicable
- Dissolved oxygen:
- not applicable
- TOC:
- not applicable
- Salinity:
- not applicable
- Details on test conditions:
- not applicable
- Nominal and measured concentrations:
- not applicable
- Reference substance (positive control):
- not required
- Remarks:
- QSAR
- Details on estimation of bioconcentration:
- not applicable
- Type:
- other: Log BCF
- Value:
- 1.513 dimensionless
- Remarks on result:
- other: Arnot-Gobas lower trophic (including biotransformation), BCFBAF v3.01 (logKow = 2.76)
- Key result
- Type:
- BCF
- Value:
- 32.6 L/kg
- Basis:
- whole body w.w.
- Remarks on result:
- other: Arnot-Gobas lower trophic (including biotransformation), BCFBAF v3.01 (logKow = 2.76)
- Details on kinetic parameters:
- no data
- Metabolites:
- no data
- Results with reference substance (positive control):
- no data
- Details on results:
- no data
- Reported statistics:
- no data
- Validity criteria fulfilled:
- yes
- Conclusions:
- BCF value of CAS 106-25-2 is 32.6 L/kg wet-wt.
- Executive summary:
BCF value of CAS 106 -25 -2 has been assessed under BCFBAF v3.01 software. The results for the Arnot-Gobas lower trophic (including biotransformation) approach are as following:
log BCF = 1.513, BCF (L/kg) = 32.6
- Endpoint:
- bioaccumulation: aquatic / sediment
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- Not applicable
- Reliability:
- 4 (not assignable)
- 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
- Remarks:
- BCF value calculated by using a QSAR Method without QMRF developped.
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
- Reason / purpose for cross-reference:
- reference to same study
- Reason / purpose for cross-reference:
- reference to other study
- Qualifier:
- no guideline required
- Principles of method if other than guideline:
- Calculations based on structure activity.
- GLP compliance:
- no
- Remarks:
- (not applicable)
- Specific details on test material used for the study:
- Details on properties of test surrogate or analogue material (migrated information):
not applicable - Radiolabelling:
- no
- Details on sampling:
- not applicable
- Details on preparation of test solutions, spiked fish food or sediment:
- not applicable
- Test organisms (species):
- no data
- Details on test organisms:
- No data
- Route of exposure:
- other: QSAR
- Test type:
- other: QSAR
- Water / sediment media type:
- not specified
- Hardness:
- not applicable
- Test temperature:
- not applicable
- pH:
- not applicable
- Dissolved oxygen:
- not applicable
- TOC:
- not applicable
- Salinity:
- not applicable
- Details on test conditions:
- not applicable
- Nominal and measured concentrations:
- not applicable
- Reference substance (positive control):
- not required
- Remarks:
- QSAR
- Details on estimation of bioconcentration:
- not applicable
- Type:
- other: log BCF
- Value:
- 1.646 dimensionless
- Remarks on result:
- other: TGD, part. II, eq. (74) (logKow = 2.76)
- Key result
- Type:
- BCF
- Value:
- 44.3 L/kg
- Basis:
- whole body w.w.
- Remarks on result:
- other: TGD, part. II, eq. (74) (logKow = 2.76)
- Details on kinetic parameters:
- no data
- Metabolites:
- no data
- Results with reference substance (positive control):
- no data
- Details on results:
- no data
- Reported statistics:
- no data
- Validity criteria fulfilled:
- not applicable
- Conclusions:
- BCF value of CAS 106-25-2 is 44.3 L/kg wet-wt.
- Executive summary:
BCF value of CAS 106 -25 -2 has been assessed by using the TGD part. II eq. (74). The results are shown below:
- TGD part. II eq. (74) approach, log BCF = 1.646, BCF (L/kg) = 44.3
Referenceopen allclose all
Information for approaches from BCFBAF v3.01 software is given through attached files (QMRF and QPRF).
Information for approaches from BCFBAF v3.01 software is given through attached files (QMRF and QPRF).
The TGD (2003) equation has been assessed according to the OECD principles.
1.A defined endpoint:
Bioconcentration Factor (BCF).
2. An unambiguous algorithm:
For a substance with a log Kow of 2 -6, the following linear relationship can be used as developed by Veith et al. (1979): log BCF (fish) = 0.85*log Kow - 0.70. For a substance with a log Kow higher than 6, a parabolic equation can be used: log BCF (fish) = -0.20*log Kow² + 2.74*log Kow - 4.72.
3.A defined domain of applicability:
The model applicability domain consists of 2 parts: organic chemicals with log Kow of 2 -6 and organic chemicals with log Kow > 6.
4.Appropriate measures of goodness-of-fit, robustness and predictivity:
n (number of data) = 55; R² (correlation coefficient) = 0.90
5.A mechanistic interpretation, if possible:
No data
Description of key information
The bioconcentration factor (BCF) was estimated by three 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
- A model described in Technical Guidance Risk Assessment (European Chemicals Bureau, 2003) - Part II, Chapter 3.8, equation (74) p. 126.
Nerol exhibits an estimated fish BCF of 35.4 L/kg (geometric mean of the three QSAR results: 30.76 L/kg, 32.6 L/kg, 44.3 L/kg).
Key value for chemical safety assessment
- BCF (aquatic species):
- 35.4 L/kg ww
Additional information
ECHA Guidance (chapter R.7.c) recommends to calculate the BCF endpoint value as the geometric mean of results obtained by means of QSAR models.
This geometric mean 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.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
