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Environmental fate & pathways

Bioaccumulation: aquatic / sediment

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Endpoint:
bioaccumulation: aquatic / sediment
Type of information:
(Q)SAR
Adequacy of study:
supporting study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Remarks:
Internationally accepted method, EPI Suite, EPA (USA)
Justification for type of information:
1. SOFTWARE
EPI Suite, EPA (USA) v4.1

2. MODEL (incl. version number)
BCFBAF v3.01

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
ON=C(CC)CC

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
The QMRF is available in "Attached justification".

5. APPLICABILITY DOMAIN
The QPRF is available in “Attached justification”.

6. ADEQUACY OF THE RESULT
The QPRF is available in “Attached justification”.
Reason / purpose for cross-reference:
other: The experimental log kow of MPKO was used for the estimation of the BCF.
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,WM, Howard,PH, Boethling,RS et al. 1999. Improved Method for Estimating Bioconcentration / Bioaccumulation Factor from Octanol/Water Partition Coefficient. Environ. Toxicol. Chem. 18(4): 664-672 (1999).
Key result
Type:
BCF
Value:
3.103 L/kg
Remarks on result:
other: QSAR predicted value

BCFBAC predicted that the substance has a BCF of 3.1 L/kg wet-wt (log BCF from regression-based method = 0.49).

Validity criteria fulfilled:
not applicable
Conclusions:
BCFBAC v3.01 model predicted that the substance has a BCF of 3.1 L/kg wet-wt (log BCF from regression-based method = 0.49).
Executive summary:

BCFBAC v3.01 model predicted that the substance has a BCF of 3.1 L/kg wet-wt (log BCF from regression-based method = 0.49).

Endpoint:
bioaccumulation: aquatic / sediment
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Remarks:
Internationally accepted method, EPI Suite, EPA (USA)
Justification for type of information:
1. SOFTWARE
EPI-SUITE EPA (USA)

2. MODEL (incl. version number)
BCFBAF v3.01

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
C(C)(CCC)=NO[Si](C=C)(ON=C(C)CCC)ON=C(C)CCC

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
The QMRF is available in "Attached justification".

5. APPLICABILITY DOMAIN
The QPRF is available in “Attached justification”.

6. ADEQUACY OF THE RESULT
The QPRF is available in “Attached justification”.
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,WM, Howard,PH, Boethling,RS et al. 1999. Improved Method for Estimating Bioconcentration / Bioaccumulation Factor from Octanol/Water Partition Coefficient. Environ. Toxicol. Chem. 18(4): 664-672 (1999).
GLP compliance:
no
Key result
Type:
BCF
Value:
69.21 L/kg
Remarks on result:
other: QSAR predicted value

BCFBAC predicted that the substance has a BCF of 69.21 L/kg wet-wt (log BCF from regression-based method = 1.840).

Validity criteria fulfilled:
not applicable
Conclusions:
BCFBAC v3.01 model predicted that the substance has a BCF of 69.21 L/kg wet-wt (log BCF from regression-based method = 1.840).
Executive summary:

BCFBAC v3.01 model predicted that the substance has a BCF of 69.21 L/kg wet-wt (log BCF from regression-based method = 1.840).

Description of key information

Key study: BCFBAC v3.01 model predicted that the substance has a BCF of 69.21 L/kg wet-wt (log BCF from regression-based method = 1.840).

Supporting study: BCFBAC v3.01 model predicted that the substance has a BCF of 3.1 L/kg wet-wt (log BCF from regression-based method = 0.49).

Key value for chemical safety assessment

BCF (aquatic species):
69.21 L/kg ww

Additional information

It should be also taken into account that the substance undergoes rapid hydrolysis (half-life < 4 min) in aqueous to MPKO. The estimated log octanol-water partition coefficients (Log Kow) for the degradation product was estimated to be 1.25 (OECD 107, GLP study). Morevoer, the corresponding silanols undergo continuous condensation reactions to produce higher molecular weight siloxanes which are considered biologically unavailable. Based on the available information, the test item is determined to have low bioconcentration potential based on the properties of its degradation products.