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Environmental fate & pathways

Bioaccumulation: aquatic / sediment

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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:
reference to same study
Reason / purpose:
reference to other study
Qualifier:
according to
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

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
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:
reference to same study
Reason / purpose:
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

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

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:
reference to same study
Reason / purpose:
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

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

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.

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


BCFBAF

Meylan et al., (1999)

(Regression- Based Method)

BCF


BCFBAF

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.