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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:
weight of evidence
Study period:
Not applicable
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:
BCF value calculated by using a QSAR Method
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)
Specific details on test material used for the study:
Details on properties of test surrogate or analogue material (migrated information):
not applicable
Radiolabelling:
no
Details on sampling:
not applicable
Details on preparation of test solutions, spiked fish food or sediment:
not applicable
Test organisms (species):
no data
Details on test organisms:
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
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:
1.488 dimensionless
Remarks on result:
other: regression-based estimate, BCFBAF v3.01
Key result
Type:
BCF
Value:
30.76 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):
no data
Details on results:
no data
Reported statistics:
no data

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

Validity criteria fulfilled:
yes
Conclusions:
BCF value of CAS 106-25-2 is 30.76 L/kg wet-wt.
Executive summary:

BCF value of CAS 106-25-2 has been assessed by using BCFBAF v3.01 software. The results with the regression-based estimate approach is as following:

log BCF = 1.488 , BCF (L/kg) = 30.76

Endpoint:
bioaccumulation: aquatic / sediment
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
Not applicable
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:
BCF value calculated by using a QSAR Method
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)
Specific details on test material used for the study:
Details on properties of test surrogate or analogue material (migrated information):
not applicable
Radiolabelling:
no
Details on sampling:
not applicable
Details on preparation of test solutions, spiked fish food or sediment:
not applicable
Test organisms (species):
no data
Details on test organisms:
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
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:
1.513 dimensionless
Remarks on result:
other: Arnot-Gobas lower trophic (including biotransformation), BCFBAF v3.01 (logKow = 2.76)
Key result
Type:
BCF
Value:
32.6 L/kg
Basis:
whole body w.w.
Remarks on result:
other: Arnot-Gobas lower trophic (including biotransformation), BCFBAF v3.01 (logKow = 2.76)
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 is given through attached files (QMRF and QPRF).

Validity criteria fulfilled:
yes
Conclusions:
BCF value of CAS 106-25-2 is 32.6 L/kg wet-wt.
Executive summary:

BCF value of CAS 106 -25 -2 has been assessed under BCFBAF v3.01 software. The results for the Arnot-Gobas lower trophic (including biotransformation) approach are as following:

log BCF = 1.513, BCF (L/kg) = 32.6

Endpoint:
bioaccumulation: aquatic / sediment
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
Not applicable
Reliability:
4 (not assignable)
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:
BCF value calculated by using a QSAR Method without QMRF developped.
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)
Specific details on test material used for the study:
Details on properties of test surrogate or analogue material (migrated information):
not applicable
Radiolabelling:
no
Details on sampling:
not applicable
Details on preparation of test solutions, spiked fish food or sediment:
not applicable
Test organisms (species):
no data
Details on test organisms:
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
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:
1.646 dimensionless
Remarks on result:
other: TGD, part. II, eq. (74) (logKow = 2.76)
Key result
Type:
BCF
Value:
44.3 L/kg
Basis:
whole body w.w.
Remarks on result:
other: TGD, part. II, eq. (74) (logKow = 2.76)
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
Conclusions:
BCF value of CAS 106-25-2 is 44.3 L/kg wet-wt.
Executive summary:

BCF value of CAS 106 -25 -2 has been assessed by using the TGD part. II eq. (74). The results are shown below:

- TGD part. II eq. (74) approach, log BCF = 1.646, BCF (L/kg) = 44.3

Description of key 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.

Nerol exhibits an estimated fish BCF of 35.4 L/kg (geometric mean of the three QSAR results: 30.76 L/kg, 32.6 L/kg, 44.3 L/kg).

Key value for chemical safety assessment

BCF (aquatic species):
35.4 L/kg ww

Additional information

ECHA Guidance (chapter R.7.c) recommends to calculate the BCF endpoint value as the geometric mean of results obtained by means of QSAR models.

This geometric mean value is considered as the endpoint defining the substance potential for bioaccumulation and can be used as input parameter for environmental risk assessment.