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EC number: 232-077-3 | CAS number: 7785-26-4
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:
- 2013
- Reliability:
- 4 (not assignable)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Remarks:
- Use of validated QSAR
- 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:
- according to guideline
- Guideline:
- other: Reach guidance on QSAR - R.6
- Principles of method if other than guideline:
- Calculation based on structure activity.
- GLP compliance:
- no
- Remarks:
- Not applicable - Calculations
- 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:
- 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
- Conductivity:
- 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:
- 3.091 dimensionless
- Remarks on result:
- other: TGD, part. II, eq. (74) (log Kow = 4.46)
- Key result
- Type:
- BCF
- Value:
- 1 233.1 L/kg
- Basis:
- whole body w.w.
- Remarks on result:
- other: TGD, part. II, eq. (74) (log Kow = 4.46)
- 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
- Remarks:
- QSAR
- Conclusions:
- The calculated BCF is 1233.1 L/kg wet/wt
- Executive summary:
BCF value of (-)-alpha-pinene was assessed by using the TGD part. II eq. (74).
The results are shown below:
TGD part. II eq. (74) approach BCF (L/kg) = 1233.1
- Endpoint:
- bioaccumulation in aquatic species, other
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 2013
- Reliability:
- 4 (not assignable)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Remarks:
- Use of validated QSAR
- 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:
- Calculation based on structure activity
- GLP compliance:
- no
- Remarks:
- Calculations
- 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:
- 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
- Conductivity:
- 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:
- 2.61 dimensionless
- Remarks on result:
- other: regression-based estimate, BCFBAF v3.01
- Key result
- Type:
- BCF
- Value:
- 407.1 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):
- Not applicable
- Details on results:
- No data
- Reported statistics:
- No data
- Validity criteria fulfilled:
- not applicable
- Remarks:
- QSAR
- Conclusions:
- The calculated BCF is 407.1 L/kg wet/wet
- Executive summary:
BCF value of (-)-alpha-pinene was assessed under BCFBAF v3.01 software.
The results with the regression-based estimate approach is log BCF = 2.61, BCF (L/kg) = 407.1.
- Endpoint:
- bioaccumulation in aquatic species, other
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 2013
- Reliability:
- 4 (not assignable)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Remarks:
- Use of validated QSAR
- 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 - Calculations
- Radiolabelling:
- no
- Details on sampling:
- Not applicable
- Vehicle:
- not specified
- Details on preparation of test solutions, spiked fish food or sediment:
- Not applicable
- Test organisms (species):
- not specified
- 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
- Conductivity:
- 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
- Key result
- Type:
- BCF
- Value:
- 1 248 L/kg
- Basis:
- whole body w.w.
- Remarks on result:
- other: Arnot-Gobas lower trophic (including biotransformation), BCFBAF v3.01 (logKow = 4.46)
- Type:
- other: log BCF
- Value:
- 3.096 dimensionless
- Remarks on result:
- other: Arnot-Gobas lower trophic (including biotransformation), BCFBAF v3.01 (logKow = 4.46)
- 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
- Remarks:
- QSAR
- Conclusions:
- The calculated BCF is 1248 L/kg wet/wet.
- Executive summary:
The bioconcentration factor of (-)-alpha-pinene was estimated by calculation with BCFBAF tool v3.01, part of EPIWIN software.
The results for the Arnot-Gobas lower trophic (including biotransformation) approach are: log BCF = 3.096, BCF (L/kg) = 1248.
Referenceopen allclose all
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
Information for approaches from BCFBAF v3.01 software are given through attached files (QMRF and QPRF).
Information for approaches from BCFBAF v3.01 software are given through attached files (QMRF and QPRF).
Description of key information
BCF has been estimated by the geometric mean of three QSAR data on (-)-alpha-pinene.
- 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
Geometric mean value for BCF is 855.7 L/kg.
Key value for chemical safety assessment
- BCF (aquatic species):
- 855.7 L/kg ww
Additional information
Bioaccumulation factor has been calculated according to 3 commonly used QSAR models.
Chemical Name |
CAS RN |
SMILES |
log Kow |
Meylan et al., (1999) (Regression- Based Method) BCF |
With Biotransformation (lower trophic) BCF
|
European Chemicals Bureau, 2003, Part II, Chapter 3.8, equation (74) p. 126 |
ALPHA PINENE |
80-56-8 |
C(C(CC1C2)C1(C)C)(=C2)C |
4.46 |
407 |
1248 |
1233 |
Geometric mean value (855.7 L/kg) has been taken into account as endpoint value, as recommended in ECHA guidance R7c and is used as input parameter for Environmental Risk Assessment.
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