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EC number: 947-956-3 | CAS number: -
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
- 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:
- Internationally accepted method, EPI Suite, EPA (USA)
- Justification for type of information:
- See attached the QMRF and QPRF for the QSAR model.
- Guideline:
- other: REACH Guidance on QSARs R.6
- Principles of method if other than guideline:
- Meylan, W.M., Howard, P.H, Aronson, D., Printup, H. and S. Gouchie. 1997. "Improved Method for Estimating Bioconcentration Factor (BCF) from Octanol-Water Partition Coefficient", SRC TR-97-006 (2nd Update), July 22, 1997; prepared for: Robert S. Boethling, EPA-OPPT, Washington, DC; Contract No. 68-D5-0012; prepared by: ; Syracuse Research Corp., Environmental Science Center, 6225 Running Ridge Road, North Syracuse, NY 13212.
Meylan, W.M., Howard, P.H., Boethling, R.S. et al. 1999. Improved Method for Estimating Bioconcentration / Bioaccumulation Factor from Octanol/Water Partition Coefficient. Environ. Toxicol. Chem. 18(4): 664-672 (1999). - Specific details on test material used for the study:
- SMILES: C(C(CC1C2)C1(C)C)(=C2)C
- Key result
- Type:
- BCF
- Value:
- 394.9 L/kg
- Remarks on result:
- other: (Log BCF from regression-based method = 2.597; log Kow used: 4.44)
- Validity criteria fulfilled:
- not applicable
- Conclusions:
- The BCF of alpha pinene was 394.9 L/kg wet-wt (log BCF from regression-based method = 2.597).
- Executive summary:
Using the BCFBAF v3.01 model of EPI Suite v4.11, the BCF of alpha pinene was 394.9 L/kg wet-wt (log BCF from regression-based method = 2.597).
- Endpoint:
- bioaccumulation in aquatic species, other
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- 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:
- Internationally accepted method, EPI Suite, EPA (USA)
- Justification for type of information:
- See attached the QMRF and QPRF for the QSAR model.
- Guideline:
- other: REACH Guidance on QSARs R.6
- Principles of method if other than guideline:
- Meylan, W.M., Howard, P.H, Aronson, D., Printup, H. and S. Gouchie. 1997. "Improved Method for Estimating Bioconcentration Factor (BCF) from Octanol-Water Partition Coefficient", SRC TR-97-006 (2nd Update), July 22, 1997; prepared for: Robert S. Boethling, EPA-OPPT, Washington, DC; Contract No. 68-D5-0012; prepared by: ; Syracuse Research Corp., Environmental Science Center, 6225 Running Ridge Road, North Syracuse, NY 13212.
Meylan, W.M., Howard, P.H., Boethling, R.S. et al. 1999. Improved Method for Estimating Bioconcentration / Bioaccumulation Factor from Octanol/Water Partition Coefficient. Environ. Toxicol. Chem. 18(4): 664-672 (1999). - Specific details on test material used for the study:
- SMILES: C(=CC=C(C1)C)(C1)C(C)C
- Key result
- Type:
- BCF
- Value:
- 296 L/kg
- Remarks on result:
- other: (Log BCF from regression-based method = 2.47; log Kow used: 4.25)
- Validity criteria fulfilled:
- not applicable
- Conclusions:
- The BCF of alpha terpinene was 296 L/kg wet-wt (log BCF from regression-based method = 2.47).
- Executive summary:
Using the BCFBAF v3.01 model of EPI Suite v4.11, the BCF of alpha terpinene was 296 L/kg wet-wt (log BCF from regression-based method = 2.47).
- Endpoint:
- bioaccumulation in aquatic species, other
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- 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:
- Internationally accepted method, EPI Suite, EPA (USA)
- Justification for type of information:
- See attached the QMRF and QPRF for the QSAR model.
- Guideline:
- other: REACH Guidance on QSARs R.6
- Principles of method if other than guideline:
- Meylan, W.M., Howard, P.H, Aronson, D., Printup, H. and S. Gouchie. 1997. "Improved Method for Estimating Bioconcentration Factor (BCF) from Octanol-Water Partition Coefficient", SRC TR-97-006 (2nd Update), July 22, 1997; prepared for: Robert S. Boethling, EPA-OPPT, Washington, DC; Contract No. 68-D5-0012; prepared by: ; Syracuse Research Corp., Environmental Science Center, 6225 Running Ridge Road, North Syracuse, NY 13212.
Meylan, W.M., Howard, P.H., Boethling, R.S. et al. 1999. Improved Method for Estimating Bioconcentration / Bioaccumulation Factor from Octanol/Water Partition Coefficient. Environ. Toxicol. Chem. 18(4): 664-672 (1999). - Specific details on test material used for the study:
- SMILES: C(C(CC1C2)C2)(C1(C)C)=C
- Key result
- Type:
- BCF
- Value:
- 282.7 L/kg
- Remarks on result:
- other: (Log BCF from regression-based method = 2.451; log Kow used: 4.22)
- Validity criteria fulfilled:
- not applicable
- Conclusions:
- The BCF of camphene was 282.7 L/kg wet-wt (log BCF from regression-based method = 2.451).
- Executive summary:
Using the BCFBAF v3.01 model of EPI Suite v4.11, the BCF of camphene was 282.7 L/kg wet-wt (log BCF from regression-based method = 2.451).
- Endpoint:
- bioaccumulation in aquatic species, other
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- 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:
- Internationally accepted method, EPI Suite, EPA (USA)
- Justification for type of information:
- See attached the QMRF and QPRF for the QSAR model.
- Guideline:
- other: REACH Guidance on QSARs R.6
- Principles of method if other than guideline:
- Meylan, W.M., Howard, P.H, Aronson, D., Printup, H. and S. Gouchie. 1997. "Improved Method for Estimating Bioconcentration Factor (BCF) from Octanol-Water Partition Coefficient", SRC TR-97-006 (2nd Update), July 22, 1997; prepared for: Robert S. Boethling, EPA-OPPT, Washington, DC; Contract No. 68-D5-0012; prepared by: ; Syracuse Research Corp., Environmental Science Center, 6225 Running Ridge Road, North Syracuse, NY 13212.
Meylan, W.M., Howard, P.H., Boethling, R.S. et al. 1999. Improved Method for Estimating Bioconcentration / Bioaccumulation Factor from Octanol/Water Partition Coefficient. Environ. Toxicol. Chem. 18(4): 664-672 (1999). - Specific details on test material used for the study:
- SMILES: CC12CCC(CC1)C(C)(C)O2
- Key result
- Type:
- BCF
- Value:
- 29.8 L/kg
- Remarks on result:
- other: (Log BCF from regression-based method = 1.47; log Kow used: 2.74)
- Validity criteria fulfilled:
- not applicable
- Conclusions:
- The BCF of cineole was 29.8 L/kg wet-wt (log BCF from regression-based method = 1.47).
- Executive summary:
Using the BCFBAF v3.01 model of EPI Suite v4.11, the BCF of cineole was 29.8 L/kg wet-wt (log BCF from regression-based method = 1.47).
- Endpoint:
- bioaccumulation in aquatic species, other
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- 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:
- Internationally accepted method, EPI Suite, EPA (USA)
- Justification for type of information:
- See attached the QMRF and QPRF for the QSAR model.
- Guideline:
- other: REACH Guidance on QSARs R.6
- Principles of method if other than guideline:
- Meylan, W.M., Howard, P.H, Aronson, D., Printup, H. and S. Gouchie. 1997. "Improved Method for Estimating Bioconcentration Factor (BCF) from Octanol-Water Partition Coefficient", SRC TR-97-006 (2nd Update), July 22, 1997; prepared for: Robert S. Boethling, EPA-OPPT, Washington, DC; Contract No. 68-D5-0012; prepared by: ; Syracuse Research Corp., Environmental Science Center, 6225 Running Ridge Road, North Syracuse, NY 13212.
Meylan, W.M., Howard, P.H., Boethling, R.S. et al. 1999. Improved Method for Estimating Bioconcentration / Bioaccumulation Factor from Octanol/Water Partition Coefficient. Environ. Toxicol. Chem. 18(4): 664-672 (1999). - Specific details on test material used for the study:
- SMILES: C(=CCC(C(=C)C)C1)(C1)C
- Key result
- Type:
- BCF
- Value:
- 360.5 L/kg
- Remarks on result:
- other: (Log BCF from regression-based method = 2.557; log Kow used: 4.38)
- Validity criteria fulfilled:
- not applicable
- Conclusions:
- The BCF of d-limonene was 360.5 L/kg wet-wt (log BCF from regression-based method = 2.557).
- Executive summary:
Using the BCFBAF v3.01 model of EPI Suite v4.11, the BCF of d-limonene was 360.5 L/kg wet-wt (log BCF from regression-based method = 2.557).
- Endpoint:
- bioaccumulation in aquatic species, other
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- 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:
- Internationally accepted method, EPI Suite, EPA (USA)
- Justification for type of information:
- See attached the QMRF and QPRF for the QSAR model.
- Guideline:
- other: REACH Guidance on QSARs R.6
- Principles of method if other than guideline:
- Meylan, W.M., Howard, P.H, Aronson, D., Printup, H. and S. Gouchie. 1997. "Improved Method for Estimating Bioconcentration Factor (BCF) from Octanol-Water Partition Coefficient", SRC TR-97-006 (2nd Update), July 22, 1997; prepared for: Robert S. Boethling, EPA-OPPT, Washington, DC; Contract No. 68-D5-0012; prepared by: ; Syracuse Research Corp., Environmental Science Center, 6225 Running Ridge Road, North Syracuse, NY 13212.
Meylan, W.M., Howard, P.H., Boethling, R.S. et al. 1999. Improved Method for Estimating Bioconcentration / Bioaccumulation Factor from Octanol/Water Partition Coefficient. Environ. Toxicol. Chem. 18(4): 664-672 (1999). - Specific details on test material used for the study:
- SMILES: C(=CCC(C(=C)C)C1)(C1)C
- Key result
- Type:
- BCF
- Value:
- 360.5 L/kg
- Remarks on result:
- other: (Log BCF from regression-based method = 2.557; log Kow used: 4.38)
- Validity criteria fulfilled:
- not applicable
- Conclusions:
- The BCF of l-limonene was 360.5 L/kg wet-wt (log BCF from regression-based method = 2.557).
- Executive summary:
Using the BCFBAF v3.01 model of EPI Suite v4.11, the BCF of l-limonene was 360.5 L/kg wet-wt (log BCF from regression-based method = 2.557).
- Endpoint:
- bioaccumulation in aquatic species, other
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- 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:
- Internationally accepted method, EPI Suite, EPA (USA)
- Justification for type of information:
- See attached the QMRF and QPRF for the QSAR model.
- Guideline:
- other: REACH Guidance on QSARs R.6
- Principles of method if other than guideline:
- Meylan, W.M., Howard, P.H, Aronson, D., Printup, H. and S. Gouchie. 1997. "Improved Method for Estimating Bioconcentration Factor (BCF) from Octanol-Water Partition Coefficient", SRC TR-97-006 (2nd Update), July 22, 1997; prepared for: Robert S. Boethling, EPA-OPPT, Washington, DC; Contract No. 68-D5-0012; prepared by: ; Syracuse Research Corp., Environmental Science Center, 6225 Running Ridge Road, North Syracuse, NY 13212.
Meylan, W.M., Howard, P.H., Boethling, R.S. et al. 1999. Improved Method for Estimating Bioconcentration / Bioaccumulation Factor from Octanol/Water Partition Coefficient. Environ. Toxicol. Chem. 18(4): 664-672 (1999). - Specific details on test material used for the study:
- SMILES: C(=C(C)C)(CCC(=C1)C)C1
- Key result
- Type:
- BCF
- Value:
- 413.3 L/kg
- Remarks on result:
- other: (Log BCF from regression-based method = 2.616; log Kow used: 4.47)
- Validity criteria fulfilled:
- not applicable
- Conclusions:
- The BCF of terpinolene was 413.3 L/kg wet-wt (log BCF from regression-based method = 2.616).
- Executive summary:
Using the BCFBAF v3.01 model of EPI Suite v4.11, the BCF of terpinolene was 413.3 L/kg wet-wt (log BCF from regression-based method = 2.616).
Referenceopen allclose all
The BCF of alpha pinene was 394.9 L/kg wet-wt (log BCF from regression-based method = 2.597).
The BCF of alpha terpinene was 296 L/kg wet-wt (log BCF from regression-based method = 2.47).
The BCF of camphene was 282.7 L/kg wet-wt (log BCF from regression-based method = 2.451).
The BCF of cineole was 29.8 L/kg wet-wt (log BCF from regression-based method = 1.47).
The BCF of d-limonene was 360.5 L/kg wet-wt (log BCF from regression-based method = 2.557).
The BCF of l-limonene was 360.5 L/kg wet-wt (log BCF from regression-based method = 2.557).
The BCF of terpinolene was 413.3 L/kg wet-wt (log BCF from regression-based method = 2.616).
Description of key information
Weight of evidence: BCFBAF v3.01 model of EPI Suite v4.11. The bioconcentration factor (BCF) was estimated to be in the range of 30 -413 L/kg wet-wt for all main components. The BCF of the test substance has been determined to be the highest of the main components, i.e. 413 L/kg wet-wt, assuming the worst case scenario.
Key value for chemical safety assessment
- BCF (aquatic species):
- 413 L/kg ww
Additional information
Weight of evidence: The bioconcentration factor (BCF) of the main components are available from EpiSuite calculation:
Terpinolene: EPI-Suite, BCFBAF v3.01. The estimated BCF is 413.3 L/kg wet-wt (log BCF from regression-based method = 2.616).
Camphene: EPI-Suite, BCFBAF v3.01. The estimated BCF is 282.7 L/kg wet-wt (log BCF from regression-based method = 2.451)
L-Limonene: EPI-Suite, BCFBAF v3.01. The estimated BCF is 360.5 L/kg wet-wt (log BCF from regression-based method = 2.557)
D-Limonene: EPI-Suite, BCFBAF v3.01. The estimated BCF is 360.5 L/kg wet-wt (log BCF from regression-based method = 2.557)
Alpha terpinene: EPI-Suite, BCFBAF v3.01. The estimated BCF is 296 L/kg wet-wt (log BCF from regression-based method = 2.47)
Alpha pinene: EPI-Suite, BCFBAF v3.01. The estimated BCF is 394.9 L/kg wet-wt (log BCF from regression-based method = 2.597)
Cineole: EPI-Suite, BCFBAF v3.01. The estimated BCF is 29.8 L/kg wet-wt (log BCF from regression-based method = 1.47)
Based on the composition of the substance and a weight of evidence approach, the bioconcentration factor (BCF) is determined to be 413 L/kg.
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