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The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

Environmental fate & pathways

Bioaccumulation: aquatic / sediment

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Endpoint:
bioaccumulation in aquatic species: fish
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 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
OASIS Catalogic v5.11.19

2. MODEL (incl. version number)
BCF base-line model v.02.09

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CC(C)C1CCC(CO)CC1
log Kow = 3.55 (experimental study)

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF

5. APPLICABILITY DOMAIN
See attached QPRF

6. ADEQUACY OF THE RESULT
See attached QPRF
Qualifier:
according to guideline
Guideline:
other: REACH guidance on QSARs R.6, May 2008
Deviations:
no
Principles of method if other than guideline:
BCF calculated using BCF base-line model.
See attached QMRF and QPRF.
GLP compliance:
no
Specific details on test material used for the study:
The substance consists of a mixture of 2 diastomers, approximately 2:1 (cis:trans). However, stereochemical features are not used to generate the prediction. The model does not encode SMILEs or other inputs with stereo descriptors.
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:
33 L/kg
Basis:
whole body w.w.
Remarks on result:
other: BCF corrected with mitigating factors
Type:
BCF
Value:
454 L/kg
Basis:
whole body w.w.
Remarks on result:
other:
Remarks:
BCF max, not accounting for mitigating factors
Details on kinetic parameters:
Not applicable
Metabolites:
Not applicable
Results with reference substance (positive control):
Not applicable
Details on results:
See QPRF report.
Reported statistics:
Not applicable

logBCF corrected 1.52 ± 0.306 L/kg wet

BCF 33 L/kg wet

 

Concomitant related predictions:

logBCFmax = 2.657 L/kg wet

BCF 454 L/kg wet (not accounting for mitigating factors).

 

relative mitigating effect of Acids= 0.000 relative mitigating effect of Metabolism= 0.841 relative mitigating effect of Phenols= 0.000 relative mitigating effect of Size3= 0.1253

relative mitigating effect of Watersolubility= 0.00459

 

DiamMax Min value = 10.332 Å

DiamMax Max value = 11.921 Å

DiamMax Average = 11.002 Å

 

Validity criteria fulfilled:
yes
Conclusions:
The BCF for the substance, using the BCF base-line model v.02.09 available in OASIS Catalogic v5.11.19, is determined at 33 L/kg using the experimental log Kow value at 3.55, and using mitigating factors that account for the reduction of the bioaccumulation potential of the chemical substance. Also, the Maximum bioconcentration factor (BCFmax) is determined at 454 L/kg. This value is the theoretical bioconcentration assuming that the only driving force of bioconcentration is lipophilicity and the effect of any other factors is insignificant. It's more relevant to consider the corrected BCF value instead of the theoretical BCF value.
Executive summary:

The bioconcentration factor (BCF) of the substance was evaluated with BCF base-line model v.02.09 available in OASIS Catalogic v5.11.19, which fulfilled all OECD principles. The substance is fully characterised towards the applicability domain. The BCF for the substance is determined at 33 L/kg using the experimental log Kow value at 3.55, and using mitigating factors that account for the reduction of the bioaccumulation potential of the chemical substance. Also, the Maximum bioconcentration factor (BCFmax) is determined at 454 L/kg. This value is the theoretical bioconcentration assuming that the only driving force of bioconcentration is lipophilicity and the effect of any other factors is insignificant. It's more relevant to consider the corrected BCF value instead of the theoretical BCF value.

Endpoint:
bioaccumulation in aquatic species: fish
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
Cis-isomer = CC(C)[C@@H]1CC[C@H](CO)CC1
Trans-isomer = CC(C)[C@H]1CC[C@H](CO)CC1
log Kow = 3.55 (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
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:
The substance consists of a mixture of 2 diastomers, approximately 2:1 (cis:trans). However, stereochemical features are not used to generate the prediction. The model does not encode SMILEs or other inputs with stereo descriptors.
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:
>= 141.6 - <= 160.5 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).
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

2

1

1

4

2

*

*

*

Aliphatic alcohol [-OH]

Methyl [-CH3]

-CH2- [linear]

-CH- [linear]

-CH2- [cyclic]

-CH- [cyclic]

Log Kow = 3.55 (user-entered)

Molecular Weight Parameter

Equation Constant

-0.0616

0.2451

0.0242

-0.1912

0.0963

0.0126

0.3073

-0.0616

0.4902

0.0242

-0.1912

0.3850

0.0252

1.0911

-0.4007

-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

-0.1749

0.6685

Biotransformation rate constant: kM (rate constant) = 1.037 / day (10 gram fish).

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

Estimated Log BCF (upper trophic) = 2.206 (BCF = 160.5 L/Kg wet-wt).

Estimated Log BCF (mid trophic) = 2.173 (BCF = 149 L/Kg wet-wt).

Estimated Log BCF (lower trophic) = 2.151 (BCF = 141.6 L/Kg wet-wt).

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

Estimated Log BCF (upper trophic) = 2.575 (BCF = 375.7 L/Kg wet-wt).

Validity criteria fulfilled:
yes
Conclusions:
The BCF for the substance using the Arnot-Gobas method is comprised between 141.6 and 160.5 L/Kg wet-wt, using the experimental log Kow value at 3.55, 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 141.6 and 160.5 L/Kg wet-wt, using the experimental log Kow value at 3.55, and including biotransformation rate estimate.

Endpoint:
bioaccumulation in aquatic species: fish
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
Cis-isomer = CC(C)[C@@H]1CC[C@H](CO)CC1
Trans-isomer = CC(C)[C@H]1CC[C@H](CO)CC1
log Kow = 3.55 (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
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:
The substance consists of a mixture of 2 diastomers, approximately 2:1 (cis:trans). However, stereochemical features are not used to generate the prediction. The model does not encode SMILEs or other inputs with stereo descriptors.
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:
102.2 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) : 3.45

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 3.55 (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 = 2.009 (BCF = 102.2 L/kg wet-wt)

Validity criteria fulfilled:
yes
Conclusions:
The BCF for the substance using the regression-based estimate method is determined at 102.2 L/Kg wet-wt based on the experimental log Kow value, at 3.55.
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 102.2 L/Kg wet-wt based on the experimental log Kow value, at 3.55.

Description of key information

Weight of Evidence approach, geometric mean of QSAR results:

BCF = 81.5 L/kg

Not bioaccumulable

Key value for chemical safety assessment

BCF (aquatic species):
81.5 L/kg ww

Additional information

Two QSARs models were used in a weight of evidence approach to determine the bioconcentration factor (BCF) of the registered substance. The substance is fully characterised towards the applicability domains of each model. The substance consists of a mixture of 2 diastomers, approximately 2:1 (cis:trans). However, stereochemical features are not used to generate the predictions. The models does not encode SMILEs or other inputs with stereo descriptors.

 

The first model is BCFBAF v3.01 from EPI Suite v4.1. Two methodologies are provided. The first BCFBAF method is based on the original BCFWIN model: Regression-based estimate method. The BCF is determined at 102.2 L/kg based on the experimental log Kow value at 3.55. The second BCFBAF method is based on multiple-linear regression-derived equation: Arnot-Gobas method.The BCF is comprised between 141.6 and 160.5 L/Kg wet-wt, using the experimental log Kow value at 3.55, and including biotransformation rate estimate.

The second model is BCF base-line v.02.09 available in OASIS Catalogic v5.11.19. The BCF for the substance is determined at 33 L/kg using the experimental log Kow value at 3.55, and using mitigating factors that account for the reduction of the bioaccumulation potential of the chemical substance. Also, the Maximum bioconcentration factor (BCFmax) is determined at 454 L/kg. This value is the theoretical bioconcentration assuming that the only driving force of bioconcentration is lipophilicity and the effect of any other factors is insignificant.

The summary of the relevant BCF values is presented in the table below.

 

Reaction Mass of Cis-4-(isopropyl) cyclohexanemethanol and Trans-4-(isopropyl) Cyclohexanemethanol

Experimental log Kow = 3.55

BCFBAF v3.01 (regression based estimate)

BCF = 102.2 L/kg

BCFBAF v3.01 (Arnot Gobas upper trophic)

BCF = 160.5 L/kg

BCF base-line model v.02.09

BCF = 33 L/kg

Geometric mean

BCF = 81.5 L/kg

Based on these predictions, the key BCF value of the registered substance can be estimated at 81.5 L/kg, corresponding to the geometric mean of predictions.

In all cases, all BCF values are lower than 500 L/kg. The substance is not considered bioaccumulable according to CLP or PBT criteria.