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Bioaccumulation: aquatic / sediment

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Endpoint:
bioaccumulation: aquatic / sediment
Type of information:
calculation (if not (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:
See attached document.

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
Internationally accepted method, EPI Suite, EPA (USA)
- Defined endpoint: Bioconcentration factor.
- Defined domain of applicability: Currently there is no universally accepted definition of model domain.  However, users may wish to consider the possibility that bioconcentration factor estimates are less accurate for compounds outside the MW and logKow ranges of the training set compounds, and/or that have more instances of a given correction factor than the maximum for all training set compounds.  It is also possible that a compound may have a functional group(s) or other structural features not represented in the training set, and for which no fragment coefficient was developed; and that a compound has none of the fragments in the model’s fragment library.  In the latter case, predictions are based on molecular weight alone.

 Training Set (527 Compounds):
 Molecular Weight:
 Minimum MW:  68.08  (Furan)
 Maximum MW:  991.80   Ionic: (2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3,6-bis[[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]azo]-, tetrasodium salt)
 Maximum MW:  959.17   Non-Ionic: (Benzene, 1,1 -oxybis[2,3,4,5,6-pentabromo-)
 Average MW:  244.00

Log Kow:
 Minimum LogKow:  -6.50   Ionic: (2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3,6-bis[[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]azo]-, tetrasodium salt)
 Minimum LogKow:  -1.37   Non-Ionic: (1,3,5-Triazine-2,4,6-triamine)
 Maximum LogKow:  11.26 (Benzenamine, ar-octyl-N-(octylphenyl)-)
 
- Appropriate measures of goodness-of-fit and robustness and predictivity:
Accuracy of the validation set graph of log(BCF experimental) vs log BCF (BCFBAF prediction)
num : 158
r2: 0.82
std dev= 0.59
avg dev=0.46


5. APPLICABILITY DOMAIN
- Descriptor domain: The MW and Log Kow of the substance fall into the ranges of the training set.


6. ADEQUACY OF THE RESULT
Supporting study.
Reason / purpose:
other: The experimental log kow of MPKO was used for the estimation of the BCF.
Principles of method if other than guideline:
Calculation by EPI Suite, EPA (USA) v4.1 / BCFBAF v3.01
GLP compliance:
no
Key result
Type:
BCF
Value:
3.103 L/kg
Remarks on result:
other: (Log BCF from regression-based method = 0.492 log Kow used: 1.25)

The BCF of MPKO was 3.103 L/kg wet-wt (log BCF from regression-based method = 0.492).

Validity criteria fulfilled:
not applicable
Conclusions:
The BCF of MPKO was 3.103 L/kg wet-wt (log BCF from regression-based method = 0.492).
Executive summary:

Using the BCFBAF v3.01model of EPI Suite v4.1, the BCF of MPKO was 3.103 L/kg wet-wt (log BCF from regression-based method = 0.492).

Endpoint:
bioaccumulation: aquatic / sediment
Type of information:
calculation (if not (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:
See attached document.

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
C(C)(CCC)=NO[Si](C)(ON=C(C)CCC)ON=C(C)CCC

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Internationally accepted method, EPI Suite, EPA (USA)
- Defined endpoint: Bioconcentration factor.
- Defined domain of applicability: Currently there is no universally accepted definition of model domain.  However, users may wish to consider the possibility that bioconcentration factor estimates are less accurate for compounds outside the MW and logKow ranges of the training set compounds, and/or that have more instances of a given correction factor than the maximum for all training set compounds.  It is also possible that a compound may have a functional group(s) or other structural features not represented in the training set, and for which no fragment coefficient was developed; and that a compound has none of the fragments in the model’s fragment library.  In the latter case, predictions are based on molecular weight alone.

 Training Set (527 Compounds):
 Molecular Weight:
 Minimum MW:  68.08  (Furan)
 Maximum MW:  991.80   Ionic: (2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3,6-bis[[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]azo]-, tetrasodium salt)
 Maximum MW:  959.17   Non-Ionic: (Benzene, 1,1 -oxybis[2,3,4,5,6-pentabromo-)
 Average MW:  244.00

Log Kow:
 Minimum LogKow:  -6.50   Ionic: (2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3,6-bis[[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]azo]-, tetrasodium salt)
 Minimum LogKow:  -1.37   Non-Ionic: (1,3,5-Triazine-2,4,6-triamine)
 Maximum LogKow:  11.26 (Benzenamine, ar-octyl-N-(octylphenyl)-)
 
- Appropriate measures of goodness-of-fit and robustness and predictivity:
Accuracy of the validation set graph of log(BCF experimental) vs log BCF (BCFBAF prediction)
num : 158
r2: 0.82
std dev= 0.59
avg dev=0.46


5. APPLICABILITY DOMAIN
- Descriptor domain: The MW and Log Kow of the substance fall into the ranges of the training set.


6. ADEQUACY OF THE RESULT
Key study
Principles of method if other than guideline:
Calculation by EPI Suite, EPA (USA) v4.1 / BCFBAF v3.01
GLP compliance:
no
Key result
Type:
BCF
Value:
103.3 L/kg
Remarks on result:
other: (Log BCF from regression-based method = 2.014. log Kow used: 11.31)

The BCF of OS1600 was 103.3 L/kg wet-wt (log BCF from regression-based method = 2.014).

Validity criteria fulfilled:
not applicable
Conclusions:
The BCF of OS1600 was 364.8 L/kg wet-wt (log BCF from regression-based method = 2.014).
Executive summary:

Using the BCFBAF v3.01model of EPI Suite v4.1, the BCF of OS1600 was 103.3 L/kg wet-wt (log BCF from regression-based method = 2.014).

Description of key information

Key study: The BCF of OS1600 was calculated to be 103.3 L/kg wet-wt (BCFBAF v3.01model of EPI Suite v4.1).

Supporting study: The BCF of MPKO was calculated to be 3.103 L/kg wet-wt (BCFBAF v3.01model of EPI Suite v4.1).

Key value for chemical safety assessment

BCF (aquatic species):
103.3 L/kg ww

Additional information

Key study: Using the BCFBAF v3.01model of EPI Suite v4.1, the BCF of OS1600 was 103.3 L/kg wet-wt (log BCF from regression-based method = 2.014).

Supporting study: Using the BCFBAF v3.01model of EPI Suite v4.1, the BCF of MPKO was 3.103 L/kg wet-wt (log BCF from regression-based method = 0.492).

 

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.