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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:
The value is not an experimental result, however the QSAR model is recommended by the ECHA guidance document on information requirements, is well documented with regard to validation parameters according to OECD principles. Moreover, the substance is fully characterised towards the applicability domain.
Justification for type of information:
1. SOFTWARE
EPISUITE v4.1

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

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
O=C(OC(C1)CCCCCCC)C1
log Kow = 3.6 (experimental study)

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF
- Defined endpoint: Bioconcentration Factor (BCF) and Bioaccumulation Factor (BAF).
- Unambiguous algorithm: BCFBAF v3.01 contains two methods for estimating BCFs. In this endpoint study record, one method is presented.
This method has been expanded to calculate both BCF as well as BAF for three general trophic levels of fish. This method is based on the multiple-linear regression-derived equation which is used by the BCFBAF program to estimate the kM Biotransformation Half-Life.
- Defined domain of applicability: The estimation domain for BCF is based on the number of instances given for each correction factor in any of the training set compounds, and the minimum and maximum values for molecular weight and log Kow.
- Appropriate measures of goodness-of-fit and robustness and predictivity: Arnot-Gobas BCF and BAF statistics for the kM biotransformation half-life of the training dataset are; Number = 421 / r² = 0.821 / std deviation = 0.494 / avg deviation = 0.383. For the kM validation dataset; Number = 211 / r² = 0.734 / std deviation = 0.602 / avg deviation = 0.446.
- Mechanistic interpretation: no data

5. APPLICABILITY DOMAIN
See attached QPRF

6. ADEQUACY OF THE RESULT
See attached QPRF
Qualifier:
according to
Guideline:
other: REACH guidance on QSARs R.6, May 2008
Deviations:
no
Principles of method if other than guideline:
BCF calculated using Arnot-Gobas method.
See attached QMRF and QPRF (the QMRF is only available for the former version of the QSAR model).
GLP compliance:
no
Specific details on test material used for the study:
- LOG KOW: 3.6 (experimental study)
Radiolabelling:
no
Details on sampling:
Not applicable
Details on preparation of test solutions, spiked fish food or sediment:
Not applicable
Details on test organisms:
Not applicable
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):
no
Details on estimation of bioconcentration:
Not applicable
Key result
Type:
BCF
Value:
>= 36.2 - <= 47.79 L/kg
Basis:
whole body w.w.
Remarks on result:
other: Arnot-Gobas Method, including a biotransformation rate estimates. Depending on the trophic level (upper to lower trophic).
Type:
BCF
Value:
420.9 L/kg
Basis:
whole body w.w.
Remarks on result:
other: Arnot-Gobas Method, assuming a biotransformation rate of zero.
Details on kinetic parameters:
Not applicable
Metabolites:
Not applicable
Results with reference substance (positive control):
Not applicable
Details on results:
Arnot-Gobas Method: It's more relevant to consider the result including biotransformation rate estimates instead of the result assuming a biotransformation rate of zero.
Reported statistics:
Not applicable

TYPE

NUM

LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION

COEFF

VALUE

Frag

Frag

Frag

Frag

Frag

Frag

L Kow

MolWt

Const

1

1

1

6

2

1

*

*

*

Linear C4 terminal chain [CCC-CH3]

Ester [-C(=O)-O-C]

Methyl [-CH3]

-CH2- [linear]

-CH2- [cyclic]

-CH- [cyclic]

Log Kow = 3.60 (user-entered)

Molecular Weight Parameter

Equation Constant

0.0341

-0.7605

0.2451

0.0242

0.0963

0.0126

0.3073

0.0341

-0.7605

0.2451

0.1451

0.1925

0.0126

1.1064

-0.4726

-1.5371

RESULT

RESULT

NOTE

Log Bio Half-life (days)

Bio Half-life (days)

Bio Half-life Normalized to 10 g fish at 15°C

-1.0343

0.09241

Biotransformation rate constant: kM (rate constant) = 7.501 / day (10 gram fish).

Arnot-Gobas BCFBAF Methods (including biotransformation rate estimates):

Estimated Log BCF (upper trophic) = 1.559 (BCF = 36.2 L/Kg wet-wt).

Estimated Log BCF (mid trophic) = 1.656 (BCF = 45.24 L/Kg wet-wt).

Estimated Log BCF (lower trophic) = 1.679 (BCF = 47.79 L/Kg wet-wt).

Arnot-Gobas BCFBAF Methods (assuming a biotransformation rate of zero):

Estimated Log BCF (upper trophic) = 2.624 (BCF = 420.9 L/Kg wet-wt).

Validity criteria fulfilled:
yes
Conclusions:
The BCF for the substance using the Arnot-Gobas method is comprised between 36.2 and 47.8 L/Kg wet-wt, using the experimental log Kow value at 3.6, and including biotransformation rate estimate.
Executive summary:

The bioconcentration factor (BCF) of the substance was evaluated with BCFBAF model v3.01 from EPI Suite v4.1, which fulfilled all OECD principles. The substance is fully characterised towards the applicability domain. The BCF for the substance using the Arnot-Gobas method is comprised between 36.2 and 47.8 L/Kg wet-wt, using the experimental log Kow value at 3.6, and including biotransformation rate estimate.

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:
The value is not an experimental result, however the QSAR model is recommended by the ECHA guidance document on information requirements, is well documented with regard to validation parameters according to OECD principles. Moreover, the substance is fully characterised towards the applicability domain.
Justification for type of information:
1. SOFTWARE
EPISUITE v4.1

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

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
O=C(OC(C1)CCCCCCC)C1
log Kow = 3.6 (experimental study)

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF
- Defined endpoint: Bioconcentration Factor (BCF) and Bioaccumulation Factor (BAF).
- Unambiguous algorithm: BCFBAF v3.01 contains two methods for estimating BCFs. In this endpoint study record, one method is presented. This method is based on the original BCFWIN model and classifies a compound as either ionic or non-ionic. Ionic compounds include carboxylic acids, sulfonic acids and salts of sulfonic acids, and charged nitrogen compounds (nitrogen with a +5 valence such as quaternary ammonium compounds). All other compounds are classified as non-ionic.
- Defined domain of applicability: The estimation domain for BCF is based on the minimum and maximum values for molecular weight and log Kow, and the correction factors if needed.
- Appropriate measures of goodness-of-fit and robustness and predictivity: The following gives statistical information for the BCF training and validation datasets (includes ionic and non-ionic compounds). Number = 527 / r² = 0.833 / std deviation = 0.502 / avg deviation = 0.382. For the BCF validation dataset; Number = 158 / r² = 0.82 / std deviation = 0.59 / avg deviation = 0.46.
- Mechanistic interpretation: no data

5. APPLICABILITY DOMAIN
See attached QPRF

6. ADEQUACY OF THE RESULT
See attached QPRF
Qualifier:
according to
Guideline:
other: REACH guidance on QSARs R.6, May 2008
Deviations:
no
Principles of method if other than guideline:
BCF calculated using regression-based estimate method.
See attached QMRF and QPRF (the QMRF is only available for the former version of the QSAR model).
GLP compliance:
no
Specific details on test material used for the study:
- LOG KOW: 3.6 (experimental study)
Radiolabelling:
no
Details on sampling:
Not applicable
Details on preparation of test solutions, spiked fish food or sediment:
Not applicable
Details on test organisms:
Not applicable
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):
no
Details on estimation of bioconcentration:
Not applicable
Key result
Type:
BCF
Value:
110.2 L/kg
Basis:
whole body w.w.
Remarks on result:
other: BCF result using the experimental log Kow value
Details on kinetic parameters:
Not applicable
Metabolites:
Not applicable
Results with reference substance (positive control):
Not applicable
Details on results:
See "Any other information on results incl. tables".
Reported statistics:
Not applicable

Log Kow (estimated) : 3.06

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 3.60 (user entered)

Equation Used to Make BCF estimate:

Log BCF = 0.6598 log Kow - 0.333 + Correction

Correction(s) value: no applicable correction factors

Estimated Log BCF = 2.042 (BCF = 110.2 L/kg wet-wt)

Validity criteria fulfilled:
yes
Conclusions:
The BCF for the substance using the regression-based estimate method is determined at 110.2 L/Kg wet-wt based on the experimental log Kow value, at 3.6.
Executive summary:

The bioconcentration factor (BCF) of the substance was evaluated with BCFBAF model v3.01 from EPI Suite v4.1, which fulfilled all OECD principles. The substance is fully characterised towards the applicability domain. The BCF for the substance using the regression-based estimate method is determined at 110.2 L/Kg wet-wt based on the experimental log Kow value, at 3.6.

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:
documentation insufficient for assessment
Remarks:
BCF value is determined using calculation method from the Technical Guidance Document in a weight of evidence approach.
Justification for type of information:
1. SOFTWARE
None. Technical Guidance Document (2003)

2. MODEL (incl. version number)
None.

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
log Kow = 3.6 (experimental study)

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: Bioconcentration Factor (BCF).
- 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.
- 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.
- Appropriate measures of goodness-of-fit and robustness and predictivity: n (number of data) = 55; R² (correlation coefficient) = 0.90
- Mechanistic interpretation: No data

5. APPLICABILITY DOMAIN
See details in the Endpoint Study Record

6. ADEQUACY OF THE RESULT
See details in the Endpoint Study Record
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:
- LOG KOW: 3.6 (experimental study)
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:
2.36 dimensionless
Remarks on result:
other: TGD, part. II, eq. (74) (logKow = 3.6)
Key result
Type:
BCF
Value:
229.1 L/kg
Basis:
whole body w.w.
Remarks on result:
other: TGD, part. II, eq. (74) (logKow = 3.6)
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

Equation used:

log BCF (fish) = 0.85*log Kow - 0.70

Validity criteria fulfilled:
yes
Conclusions:
The BCF value of the substance using the TGD part. II eq. (74) is 229.1 L/kg.
Executive summary:

The BCF value of the substance has been assessed by using the TGD part. II eq. (74). The result is shown below:

- TGD part. II eq. (74) approach, log BCF = 2.36, BCF (L/kg) = 229.1

Description of key information

Weight of Evidence approach, geometric mean of QSAR/calculated results:

BCF = 101.8 L/Kg

log BCF = 2.01

Key value for chemical safety assessment

BCF (aquatic species):
101.8 L/kg ww

Additional information

Two QSARs models and one calculation method, which are recommended by the ECHA guidance document on information requirements, were used in a weight of evidence approach to determine the bioaccumulation potential of the registered substance.

The QSAR models are BCFBAF model v3.01, available in EPI Suite v4.1 (Regression based estimate method and Arnot-Gobas method).

The bioaccumulation factor (BCF) of the registered substance was estimated to be 110.2 L/kg and 47.8 L/kg (worst case), calculated from the regression based estimate method and Arnot-Gobas method, respectively, using an experimental log Kow value at 3.6.

The calculation method is TGD (2003). The estimated BCF of the registered substance based on this method was 229.1 L/kg (with an experimental log Kow at 3.6).

The summary of the estimated BCF values is presented in the table below:

 

5-heptyldihydrofuran-2(3H)-one

CAS N° 104-67-6

Experimental Log Kow = 3.6

BCFBAF v3.01 - Regression based estimate method

BCF = 110.2 L/kg

BCFBAF v3.01 - Arnot-Gobas method

BCF = 36.2 to 47.8 L/kg

TGD, 2003

BCF = 229.1 L/kg

Geometric mean

BCF = 101.8 L/kg

Log BCF = 2.008

Based on these predictions, the BCF of the registered substance is estimated to be 101.8 L/kg, corresponding to a log BCF at 2.008 (geometric mean of QSAR results). This result indicates that the substance is not expected to be bioaccumulable according to CLP and PBT criteria (BCF < 500 and 2000, respectively).