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Bioaccumulation: aquatic / sediment

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Endpoint:
bioaccumulation in aquatic species, other
Remarks:
sediment
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
4 (not assignable)
Rationale for reliability incl. deficiencies:
other:
Remarks:
BCF value calculated by using a QSAR Method
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6
Qualifier:
no guideline required
Principles of method if other than guideline:
Calculations based on structure activity
GLP compliance:
no
Remarks:
Not applicable
Radiolabelling:
no
Route of exposure:
other: QSAR
Reference substance (positive control):
not required
Remarks:
QSAR
Key result
Type:
BCF
Value:
1 096.5 L/kg
Remarks on result:
other: TGD, part. II, eq. (74) (logKow = 4.4)

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
Validity criteria fulfilled:
not applicable
Conclusions:
BCF value of CAS 106185-75-5 is 1096.5 L/kg wet-wt.
Executive summary:

BCF value of CAS 106185-75-5 was assessed by using the TGD part. II eq. (74).

The results are shown below:

TGD part. II eq. (74) approach BCF (L/kg) = 1096.5
Endpoint:
bioaccumulation in aquatic species, other
Remarks:
sediment
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Remarks:
BCF value calculated by using a QSAR Method
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6
Qualifier:
no guideline required
Principles of method if other than guideline:
Calculations based on structure activity
GLP compliance:
no
Remarks:
Not applicable
Radiolabelling:
no
Route of exposure:
other: QSAR
Reference substance (positive control):
not required
Remarks:
QSAR
Details on estimation of bioconcentration:
BASIS INFORMATION Measured/calculated log Pow: 4.4
BASIS FOR CALCULATION OF BCF Estimation software: BCFBAF v3.01
Lipid content:
ca. 5 %
Remarks on result:
other: Lower trophic is for fish with about 5% lipid content
Key result
Type:
BCF
Value:
ca. 667 L/kg
Basis:
whole body w.w.
Remarks on result:
other: Arnot-Gobas lower trophic (including biotransformation), BCFBAF v3.01 (logKow = 4.4)
Type:
other: log BCF
Value:
ca. 2.824 dimensionless
Remarks on result:
other: Arnot-Gobas lower trophic (including biotransformation), BCFBAF v3.01 (logKow = 4.4)
Details on kinetic parameters:
Bio Half-Life Normalized to 10 g fish at 15 deg C: 1.908 days

Bio Half-Life Normalized to 10 g fish at 15°C: 1.908 days

Validity criteria fulfilled:
not applicable
Conclusions:
BCF value of CAS 106185-75-5 is 667.0 L/kg wet-wt.
Executive summary:

BCF value of CAS 106185-75-5 was assessed under BCFBAF v3.01 software.

The results for the Arnot-Gobas lower trophic (including biotransformation) approach are: log BCF = 2.824, BCF (L/kg) = 667.0.

Endpoint:
bioaccumulation in aquatic species, other
Remarks:
sediment
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Remarks:
BCF value calculated by using a QSAR Method
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6
Qualifier:
no guideline required
Principles of method if other than guideline:
Calculations based on structure activity
GLP compliance:
no
Remarks:
Not applicable
Radiolabelling:
no
Route of exposure:
other: QSAR
Reference substance (positive control):
not required
Remarks:
QSAR
Details on estimation of bioconcentration:
BASIS INFORMATION Measured/calculated log Pow: 4.4
BASIS FOR CALCULATION OF BCF Estimation software: BCFBAF v3.01
Lipid content:
ca. 5 %
Remarks on result:
other: Lower trophic is for fish with about 5% lipid content
Key result
Type:
BCF
Value:
ca. 371.6 L/kg
Basis:
whole body w.w.
Remarks on result:
other: regression-based estimate, BCFBAF v3.01
Type:
other: log BCF
Value:
2.57 dimensionless
Remarks on result:
other: regression-based estimate, BCFBAF v3.01
Details on kinetic parameters:
Bio Half-Life Normalized to 10 g fish at 15 deg C: 1.908 days

Information for approaches from BCFBAF v3.01 software are given through attached files (QMRF and QPRF).

Validity criteria fulfilled:
not applicable
Conclusions:
BCF value of CAS 106185-75-5 is 371.6 L/kg wet-wt.
Executive summary:

BCF value of CAS 106185-75-5 was assessed under BCFBAF v3.01 software.

The results with the regression-based estimate approach is log BCF = 2.57, BCF (L/kg) = 371.6.

Description of key information

BCF has been estimated by the geometric mean of three QSAR data.

Key value for chemical safety assessment

BCF (aquatic species):
647.7 L/kg ww

Additional 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

The estimated fish BCF of 2-ethyl-4-(2,2,3-trimethyl-3-cyclopenten-1-yl)-(2E)-buten-1-ol is 647.7 L/kg (geometric mean of results of three QSAR data).