Registration Dossier
Registration Dossier
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EC number: 308-208-6 | CAS number: 97925-95-6
Bioaccumulation: aquatic / sediment
Administrative data
Link to relevant study record(s)
- Endpoint:
- bioaccumulation in aquatic species, other
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Validated QSAR model: Calculation for main component of Ethanol, 2,2'-iminobis-, N-(C13-15-branched and linear alkyl) derivs., CAS 97925-95-6.
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
- Principles of method if other than guideline:
- Calculation based on BCFBAF v3.01, Estimation Programs Interface Suite™ for Microsoft® Windows v 4.11. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
- GLP compliance:
- no
- Test organisms (species):
- other: Fish
- Route of exposure:
- aqueous
- Test type:
- other: calculation
- Water / sediment media type:
- natural water: freshwater
- Details on estimation of bioconcentration:
- BASIS FOR CALCULATION OF BCF
- Estimation software: BCFBAF v3.01
- Result based on calculated log Pow of: 4.3908 (estimated, KOWWIN v.1.68) - Type:
- BCF
- Value:
- 15.48 L/kg
- Basis:
- whole body w.w.
- Remarks on result:
- other: Log Kow based estimate
- Details on results:
- For detailed description on the model and its applicability, see "Any other information on materials and methods incl. tables".
- Endpoint:
- bioaccumulation: aquatic / sediment
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Validated QSAR model: Calculation for main component of Ethanol, 2,2'-iminobis-, N-(C13-15-branched and linear alkyl) derivs., CAS 97925-95-6.
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
- Principles of method if other than guideline:
- Calculation based on BCFBAF v3.01, Estimation Programs Interface Suite™ for Microsoft® Windows v 4.11. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
- GLP compliance:
- no
- Test organisms (species):
- other: Fish
- Route of exposure:
- other: aqueous and dietary
- Test type:
- other: calculation
- Water / sediment media type:
- natural water: freshwater
- Details on estimation of bioconcentration:
- BASIS FOR CALCULATION OF BCF
- Estimation software: BCFBAF v3.01
- Result based on calculated log Pow of: 4.3908 (estimated, KOWWIN v.1.68) - Type:
- BCF
- Value:
- 29.58 L/kg
- Basis:
- whole body w.w.
- Remarks on result:
- other: Arnot-Gobas including biotransformation, upper trophic
- Type:
- BAF
- Value:
- 29.58 L/kg
- Basis:
- whole body w.w.
- Remarks on result:
- other: Arnot-Gobas including biotransformation, upper trophic
- Details on results:
- For detailed description on the model and its applicability, see "Any other information on materials and methods incl. tables".
- Endpoint:
- bioaccumulation in aquatic species, other
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: see 'Remark'
- Remarks:
- Validated QSAR model. The substance is possibly outside of the applicability domain of the model. However, this calculation is used in a weight of evidence approach, in accordance to the REACh Regulation (EC) No 1907/2006, Annex XI General rules for adaptation of the standard testing regime set out in Annexes VII to X, 1.2. Furthermore, the overall internal quality check in T.E.S.T v4.1 indicates that the prediction is reliable.
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
- Principles of method if other than guideline:
- Calculation based on T.E.S.T version v 4.1, consensus method
- GLP compliance:
- no
- Vehicle:
- no
- Test organisms (species):
- other: Fish
- Route of exposure:
- aqueous
- Test type:
- other: calculation
- Water / sediment media type:
- natural water: freshwater
- Details on estimation of bioconcentration:
- BASIS FOR CALCULATION OF BCF
- Estimation software: T.E.S.T version 4.1, consensus method - Type:
- BCF
- Value:
- 14.51 L/kg
- Basis:
- whole body w.w.
- Remarks on result:
- other: Consensus method
- Details on results:
- For detailed description on the model and its applicability, see "Any other information on materials and methods incl. tables".
- Endpoint:
- bioaccumulation in aquatic species, other
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: see 'Remark'
- Remarks:
- Validated QSAR model. The substance is possibly outside of the applicability domain of the model. However, this calculation is used in a weight of evidence approach, in accordance to the REACh Regulation (EC) No 1907/2006, Annex XI General rules for adaptation of the standard testing regime set out in Annexes VII to X, 1.2. Furthermore, the overall internal quality check in VEGA v .1.0.8 indicates that the prediction is reliable if considered in a weight of evidence.
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
- Principles of method if other than guideline:
- Calculation based on VegaNIC version 1.1.1 using BCF Read-Across version 1.0.2
- GLP compliance:
- no
- Vehicle:
- no
- Test organisms (species):
- other: Fish
- Route of exposure:
- aqueous
- Test type:
- other: calculation
- Water / sediment media type:
- natural water: freshwater
- Details on estimation of bioconcentration:
- BASIS FOR CALCULATION OF BCF
- Estimation software: VegaNIC version 1.1.1, BCF Read-Across version 1.0.2
- Calculated log Kow: ALogP = 4.68, MLogP = 3.95 - Type:
- BCF
- Value:
- 3 L/kg
- Basis:
- whole body w.w.
- Remarks on result:
- other: BCF read across model
- Details on results:
- For detailed description on the model and its applicability, see "Any other information on materials and methods incl. tables".
- Endpoint:
- bioaccumulation in aquatic species, other
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: see 'Remark'
- Remarks:
- Validated QSAR model. The substance is possibly outside of the applicability domain of the model. However, this calculation is used in a weight of evidence approach, in accordance to the REACh Regulation (EC) No 1907/2006, Annex XI General rules for adaptation of the standard testing regime set out in Annexes VII to X, 1.2. Furthermore, the overall internal quality check in VEGA v1.0.8 indicates that the prediction is reliable if considered in a weight of evidence.
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
- Principles of method if other than guideline:
- Calculation based on VegaNIC version 1.1.1 using CAESAR v 2.1.13
- GLP compliance:
- no
- Vehicle:
- no
- Test organisms (species):
- other: Fish
- Route of exposure:
- aqueous
- Test type:
- other: calculation
- Water / sediment media type:
- natural water: freshwater
- Details on estimation of bioconcentration:
- BASIS FOR CALCULATION OF BCF
- Estimation software: VegaNIC version 1.1.1, CAESAR v 2.1.13
- Calculated log Kow: 3.95 - Type:
- BCF
- Value:
- 30
- Basis:
- whole body w.w.
- Remarks on result:
- other: CAESAR hybrid model
- Details on results:
- For detailed description on the model and its applicability, see "Any other information on materials and methods incl. tables".
- Endpoint:
- bioaccumulation in aquatic species, other
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: see 'Remark'
- Remarks:
- Validated QSAR model. The substance is possibly outside of the applicability domain of the model. However, this calculation is used in a weight of evidence approach, in accordance to the REACh Regulation (EC) No 1907/2006, Annex XI General rules for adaptation of the standard testing regime set out in Annexes VII to X, 1.2. Please note: the overall internal quality check in VEGA v .1.0.8 indicates that the prediction is not reliable.
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
- Principles of method if other than guideline:
- Calculation based on VegaNIC version 1.1.1 using the Meylan Model version 1.0.2
- GLP compliance:
- no
- Vehicle:
- no
- Test organisms (species):
- other: Fish
- Route of exposure:
- aqueous
- Test type:
- other: calculation
- Water / sediment media type:
- natural water: freshwater
- Details on estimation of bioconcentration:
- BASIS FOR CALCULATION OF BCF
- Estimation software: VegaNIC version 1.1.1, Meylan Model version 1.0.2
- Calculated log Kow: 4.39 - Type:
- BCF
- Value:
- 15 L/kg
- Basis:
- whole body w.w.
- Remarks on result:
- other: Meylan Model
- Details on results:
- For detailed description on the model and its applicability, see "Any other information on materials and methods incl. tables".
- Endpoint:
- bioaccumulation in aquatic species, other
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Validated QSAR model: Calculation for main component of Ethanol, 2,2'-iminobis-, N-(C13-15-branched and linear alkyl) derivs., CAS 97925-95-6.
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
- Principles of method if other than guideline:
- Calculation based on BCFBAF v3.01, Estimation Programs Interface Suite™ for Microsoft® Windows v 4.11. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
- GLP compliance:
- no
- Test organisms (species):
- other: Fish
- Route of exposure:
- aqueous
- Test type:
- other: calculation
- Water / sediment media type:
- natural water: freshwater
- Details on estimation of bioconcentration:
- BASIS FOR CALCULATION OF BCF
- Estimation software: BCFBAF v3.01
- Result based on calculated log Pow of: 5.373 (estimated, KOWWIN v.1.68) - Type:
- BCF
- Value:
- 68.8 L/kg
- Basis:
- whole body w.w.
- Remarks on result:
- other: Log Kow based estimate
- Details on results:
- For detailed description on the model and its applicability, see "Any other information on materials and methods incl. tables".
- Endpoint:
- bioaccumulation: aquatic / sediment
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Validated QSAR model: Calculation for main component of Ethanol, 2,2'-iminobis-, N-(C13-15-branched and linear alkyl) derivs., CAS 97925-95-6.
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
- Principles of method if other than guideline:
- Calculation based on BCFBAF v3.01, Estimation Programs Interface Suite™ for Microsoft® Windows v 4.11. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
- GLP compliance:
- no
- Test organisms (species):
- other: Fish
- Route of exposure:
- other: aqueous and dietary
- Test type:
- other: calculation
- Water / sediment media type:
- natural water: freshwater
- Details on estimation of bioconcentration:
- BASIS FOR CALCULATION OF BCF
- Estimation software: BCFBAF v3.01
- Result based on calculated log Pow of: 5.373 (estimated, KOWWIN v.1.68) - Type:
- BCF
- Value:
- 53.59 L/kg
- Basis:
- whole body w.w.
- Remarks on result:
- other: Arnot-Gobas including biotransformation, upper trophic
- Type:
- BAF
- Value:
- 53.6 L/kg
- Basis:
- whole body w.w.
- Remarks on result:
- other: Arnot-Gobas including biotransformation, upper trophic
- Details on results:
- For detailed description on the model and its applicability, see "Any other information on materials and methods incl. tables".
- Endpoint:
- bioaccumulation in aquatic species, other
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: see 'Remark'
- Remarks:
- Validated QSAR model. The substance is possibly outside of the applicability domain of the model. However, this calculation is used in a weight of evidence approach, in accordance to the REACh Regulation (EC) No 1907/2006, Annex XI General rules for adaptation of the standard testing regime set out in Annexes VII to X, 1.2. Furthermore, the overall internal quality check in T.E.S.T v4.1 indicates that the prediction is reliable.
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
- Principles of method if other than guideline:
- Calculation based on T.E.S.T version v 4.1, consensus method
- GLP compliance:
- no
- Vehicle:
- no
- Test organisms (species):
- other: Fish
- Route of exposure:
- aqueous
- Test type:
- other: calculation
- Water / sediment media type:
- natural water: freshwater
- Details on estimation of bioconcentration:
- BASIS FOR CALCULATION OF BCF
- Estimation software: T.E.S.T version 4.1, consensus method - Type:
- BCF
- Value:
- 18.79 L/kg
- Basis:
- whole body w.w.
- Remarks on result:
- other: Consensus method
- Details on results:
- For detailed description on the model and its applicability, see "Any other information on materials and methods incl. tables".
- Endpoint:
- bioaccumulation in aquatic species, other
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: see 'Remark'
- Remarks:
- Validated QSAR model. The substance is possibly outside of the applicability domain of the model. However, this calculation is used in a weight of evidence approach, in accordance to the REACh Regulation (EC) No 1907/2006, Annex XI General rules for adaptation of the standard testing regime set out in Annexes VII to X, 1.2. Furthermore, the overall internal quality check in VEGA v .1.0.8 indicates that the prediction is reliable if considered in a weight of evidence.
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
- Principles of method if other than guideline:
- Calculation based on VegaNIC version 1.1.1 using BCF Read-Across version 1.0.2
- GLP compliance:
- no
- Vehicle:
- no
- Test organisms (species):
- other: Fish
- Route of exposure:
- aqueous
- Test type:
- other: calculation
- Water / sediment media type:
- natural water: freshwater
- Details on estimation of bioconcentration:
- BASIS FOR CALCULATION OF BCF
- Estimation software: VegaNIC version 1.1.1, BCF Read-Across version 1.0.2
- Calculated log Kow: ALogP = 5.59, MLogP = 4.42 - Type:
- BCF
- Value:
- 3 L/kg
- Basis:
- whole body w.w.
- Remarks on result:
- other: BCF read across model
- Details on results:
- For detailed description on the model and its applicability, see "Any other information on materials and methods incl. tables".
- Endpoint:
- bioaccumulation in aquatic species, other
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: see 'Remark'
- Remarks:
- Validated QSAR model. The substance is possibly outside of the applicability domain of the model. However, this calculation is used in a weight of evidence approach, in accordance to the REACh Regulation (EC) No 1907/2006, Annex XI General rules for adaptation of the standard testing regime set out in Annexes VII to X, 1.2. Furthermore, the overall internal quality check in VEGA v1.0.8 indicates that the prediction is reliable if considered in a weight of evidence.
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
- Principles of method if other than guideline:
- Calculation based on VegaNIC version 1.1.1 using CAESAR v 2.1.13
- GLP compliance:
- no
- Vehicle:
- no
- Test organisms (species):
- other: Fish
- Route of exposure:
- aqueous
- Test type:
- other: calculation
- Water / sediment media type:
- natural water: freshwater
- Details on estimation of bioconcentration:
- BASIS FOR CALCULATION OF BCF
- Estimation software: VegaNIC version 1.1.1, CAESAR v 2.1.13
- Calculated log Kow: 4.42 - Type:
- BCF
- Value:
- 20
- Basis:
- whole body w.w.
- Remarks on result:
- other: CAESAR hybrid model
- Details on results:
- For detailed description on the model and its applicability, see "Any other information on materials and methods incl. tables".
- Endpoint:
- bioaccumulation in aquatic species, other
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: see 'Remark'
- Remarks:
- Validated QSAR model. The substance is possibly outside of the applicability domain of the model. However, this calculation is used in a weight of evidence approach, in accordance to the REACh Regulation (EC) No 1907/2006, Annex XI General rules for adaptation of the standard testing regime set out in Annexes VII to X, 1.2. Please note: the overall internal quality check in VEGA v .1.0.8 indicates that the prediction is not reliable.
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
- Principles of method if other than guideline:
- Calculation based on VegaNIC version 1.1.1 using the Meylan Model version 1.0.2
- GLP compliance:
- no
- Vehicle:
- no
- Test organisms (species):
- other: Fish
- Route of exposure:
- aqueous
- Test type:
- other: calculation
- Water / sediment media type:
- natural water: freshwater
- Details on estimation of bioconcentration:
- BASIS FOR CALCULATION OF BCF
- Estimation software: VegaNIC version 1.1.1, Meylan Model version 1.0.2
- Calculated log Kow: 5.37 - Type:
- BCF
- Value:
- 69 L/kg
- Basis:
- whole body w.w.
- Remarks on result:
- other: Meylan Model
- Details on results:
- For detailed description on the model and its applicability, see "Any other information on materials and methods incl. tables".
Referenceopen allclose all
Biotransformation Rate Constant:
kM (Rate Constant): 5.335 /day (10 gram fish)
kM (Rate Constant): 3 /day (100 gram fish)
kM (Rate Constant): 1.687 /day (1 kg fish)
kM (Rate Constant): 0.9487 /day (10 kg fish)
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
Estimated Log BCF (upper trophic) = 1.729 (BCF = 53.59 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 1.729 (BAF = 53.6 L/kg wet-wt)
Estimated Log BCF (mid trophic) = 1.864 (BCF = 73.17 L/kg wet-wt)
Estimated Log BAF (mid trophic) = 1.873 (BAF = 74.67 L/kg wet-wt)
Estimated Log BCF (lower trophic) = 1.906 (BCF = 80.5 L/kg wet-wt)
Estimated Log BAF (lower trophic) = 2.001 (BAF = 100.3 L/kg wet-wt)
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
Estimated Log BCF (upper trophic) = 4.132 (BCF = 1.355e+004 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 5.621 (BAF = 4.176e+005 L/kg wet-wt)
Table. Individual predictions
Method |
Predicted value Log10 |
Hierarchical clustering
|
1.31
|
Single model
|
1.44
|
Group contribution
|
0.67
|
FDA
|
0.22
|
Nearest neighbor
|
2.18
|
Table. Predictions for the test chemical and for the most similar chemicals in the external test set
Test set chemicals |
Mean absolute error* |
Entire set |
0.51
|
Similarity coefficient ≥ 0.5 |
0.54
|
*Mean absolute error in Log10
If similar test set chemicals were predicted well relative to the entire test set, one has greater confidence in the predicted value.
Compound SMILES: OCCN(CCO)CCCCCCCCCCCCC
Experimental value: -
Prediction: 0.48 [log(L/kg)]
Prediction: 3 [L/kg]
ALogP: 4.68 [log units]
MLogP: 3.95 [log units]
Reliability: Compound is out of model Applicability Domain
Remarks for the prediction: None
Global AD Index
AD Index = 0.79
Explanation: read-across seems to be unreliable due to low similarity in found molecules.
Highest similarity found for similar compounds
Highest similarity = 0.804
Explanation: the highest similarity value found for similar compounds is not adequate for a reliable read-across.
Lowest similarity found for similar compounds
Lowest similarity = 0.779
Explanation: the lowest similarity value found for similar compounds is adequate for a reliable read-across.
Compound SMILES: OCCN(CCO)CCCCCCCCCCCCC
Experimental value: -Prediction: 1.48 [log(L/kg)]
Prediction: 30 [L/kg]
Prediction of model 1 (HM): 1.44 [log(L/kg)]
Prediction of model 2 (GA): 1.97 [log(L/kg)]
Structural Alerts: Carbonyl residue (SR 02); OH group (PG 06)
Calculated LogP: 3.95 [log units]
Reliability: Compound is out of model Applicability Domain
Remarks for the prediction: none
Global AD Index
AD Index = 0.75
Explanation: predicted substance is out of the Applicability Domain of the model.
Similar molecules with known experimental value
Similarity index = 0.795
Explanation: only moderately similar compounds with known experimental value in the training set have been found.
Accuracy (average error) of prediction for similar molecules
Accuracy index = 0.405
Explanation: accuracy of prediction for similar molecules found in the training set is not optimal.
Concordance with similar molecules (average difference between target compound prediction and experimental values of similar molecules)
Concordance index = 1.08
Explanation: similar molecules found in the training set have experimental values that strongly disagree with the target compound predicted value.
Maximum error of prediction among similar molecules
Max error index = 0.57
Explanation: the maximum error in prediction of similar molecules found in the training set has a moderate value, considering the experimental variability.
Atom Centered Fragments similarity check
ACF matching index = 1
Explanation: all atom centered fragment of the compound have been found in the compounds of the training set.
Descriptors noise sensitivity analysis
Noise Sensitivity = 0.946
Explanation: predictions has a good response to noise scrambling, thus shows a good reliability.
Model descriptors range check
Descriptors range check = true
Explanation: descriptors for this compound have values inside the descriptor range of the compounds of the training set.
Compound SMILES: OCCN(CCO)CCCCCCCCCCCCC
Experimental value: -
Prediction: 1.19 [log(L/kg)]
Prediction: 15 [L/kg]
logP: 4.39 [log units]
logP reliability: Low
Ionic: no
Reliability: Compound is out of model Applicability Domain
Remarks for the prediction: none
Global AD Index
AD Index = 0.75
Explanation: predicted substance is out of the Applicability Domain of the model.
Similar molecules with known experimental value
Similarity index = 0.795
Explanation: only moderately similar compounds with known experimental value in the training set have been found.
Accuracy (average error) of prediction for similar molecules
Accuracy index = 0.645
Explanation: accuracy of prediction for similar molecules found in the training set is not optimal.
Concordance with similar molecules (average difference between target compound prediction and
experimental values of similar molecules)
Concordance index = 1.085
Explanation: similar molecules found in the training set have experimental values that strongly disagree with the target compound predicted value.
Maximum error of prediction among similar molecules
Max error index = 0.74
Explanation: the maximum error in prediction of similar molecules found in the training set has a moderate value, considering the experimental variability.
Reliability of logP prediction
LogP reliability = 0
Explanation: reliability of logP value used by the model is not adequate.
Model descriptors range check
Descriptors range check = true
Explanation: descriptors for this compound have values inside the descriptor range of the compounds of the training set.
Biotransformation Rate Constant:
kM (Rate Constant): 5.335 /day (10 gram fish)
kM (Rate Constant): 3 /day (100 gram fish)
kM (Rate Constant): 1.687 /day (1 kg fish)
kM (Rate Constant): 0.9487 /day (10 kg fish)
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
Estimated Log BCF (upper trophic) = 1.729 (BCF = 53.59 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 1.729 (BAF = 53.6 L/kg wet-wt)
Estimated Log BCF (mid trophic) = 1.864 (BCF = 73.17 L/kg wet-wt)
Estimated Log BAF (mid trophic) = 1.873 (BAF = 74.67 L/kg wet-wt)
Estimated Log BCF (lower trophic) = 1.906 (BCF = 80.5 L/kg wet-wt)
Estimated Log BAF (lower trophic) = 2.001 (BAF = 100.3 L/kg wet-wt)
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
Estimated Log BCF (upper trophic) = 4.132 (BCF = 1.355e+004 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 5.621 (BAF = 4.176e+005 L/kg wet-wt)
Table. Individual predictions
Method |
Predicted value Log10 |
Hierarchical clustering
|
1.11
|
Single model
|
1.49
|
Group contribution
|
0.81
|
FDA
|
0.78
|
Nearest neighbor
|
2.18
|
Table. Predictions for the test chemical and for the most similar chemicals in the external test set
Test set chemicals |
Mean absolute error* |
Entire set |
0.51
|
Similarity coefficient ≥ 0.5 |
0.54
|
*Mean absolute error in Log10
If similar test set chemicals were predicted well relative to the entire test set, one has greater confidence in the predicted value.
Compound SMILES: OCCN(CCO)CCCCCCCCCCCCCCC
Experimental value: -
Prediction: 0.5 [log(L/kg)]
Prediction: 3 [L/kg]
ALogP: 5.59 [log units]
MLogP: 4.42 [log units]
Reliability: Compound is out of model Applicability Domain
Remarks for the prediction: None
Global AD Index
AD Index = 0.786
Explanation: read-across seems to be unreliable due to low similarity in found molecules.
Highest similarity found for similar compounds
Highest similarity = 0.826
Explanation: the highest similarity value found for similar compounds is not adequate for a reliable read-across.
Lowest similarity found for similar compounds
Lowest similarity = 0.762
Explanation: the lowest similarity value found for similar compounds is adequate for a reliable read-across.
Compound SMILES: OCCN(CCO)CCCCCCCCCCCCCCC
Experimental value: -Prediction: 1.29 [log(L/kg)]
Prediction: 20 [L/kg]
Prediction of model 1 (HM): 1.25 [log(L/kg)]
Prediction of model 2 (GA): 1.98 [log(L/kg)]
Structural Alerts: Tertiary amine (SR 05); OH group (PG 06)
Calculated LogP: 4.42 [log units]
Reliability: Compound is out of model Applicability Domain
Remarks for the prediction: none
Global AD Index
AD Index = 0.75
Explanation: predicted substance is out of the Applicability Domain of the model.
Similar molecules with known experimental value
Similarity index = 0.795
Explanation: only moderately similar compounds with known experimental value in the training set have been found.
Accuracy (average error) of prediction for similar molecules
Accuracy index = 0.405
Explanation: accuracy of prediction for similar molecules found in the training set is not optimal.
Concordance with similar molecules (average difference between target compound prediction and experimental values of similar molecules)
Concordance index = 1.08
Explanation: similar molecules found in the training set have experimental values that strongly disagree with the target compound predicted value.
Maximum error of prediction among similar molecules
Max error index = 0.57
Explanation: the maximum error in prediction of similar molecules found in the training set has a moderate value, considering the experimental variability.
Atom Centered Fragments similarity check
ACF matching index = 1
Explanation: all atom centered fragment of the compound have been found in the compounds of the training set.
Descriptors noise sensitivity analysis
Noise Sensitivity = 0.953
Explanation: predictions has a good response to noise scrambling, thus shows a good reliability.
Model descriptors range check
Descriptors range check = true
Explanation: descriptors for this compound have values inside the descriptor range of the compounds of the training set.
Compound SMILES: OCCN(CCO)CCCCCCCCCCCCCCC
Experimental value: -
Prediction: 1.84 [log(L/kg)]
Prediction: 69 [L/kg]
logP: 5.37 [log units]
logP reliability: Low
Ionic: no
Reliability: Compound is out of model Applicability Domain
Remarks for the prediction: none
Global AD Index
AD Index = 0.75
Explanation: predicted substance is out of the Applicability Domain of the model.
Similar molecules with known experimental value
Similarity index = 0.795
Explanation: only moderately similar compounds with known experimental value in the training set have been found.
Accuracy (average error) of prediction for similar molecules
Accuracy index = 0.645
Explanation: accuracy of prediction for similar molecules found in the training set is not optimal.
Concordance with similar molecules (average difference between target compound prediction and
experimental values of similar molecules)
Concordance index = 1.085
Explanation: similar molecules found in the training set have experimental values that strongly disagree with the target compound predicted value.
Maximum error of prediction among similar molecules
Max error index = 0.74
Explanation: the maximum error in prediction of similar molecules found in the training set has a moderate value, considering the experimental variability.
Reliability of logP prediction
LogP reliability = 0
Explanation: reliability of logP value used by the model is not adequate.
Model descriptors range check
Descriptors range check = true
Explanation: descriptors for this compound have values inside the descriptor range of the compounds of the training set.
Description of key information
Ethanol, 2,2'-iminobis-, N-(C13-15-branched and linear alkyl) derivs.., CAS No. 97925-95-6) is not bioaccumulative.
Key value for chemical safety assessment
Additional information
There are no studies on the bioaccumulation of Ethanol, 2,2'-iminobis-, N-(C13-15-branched and linear alkyl) derivs., CAS No. 97925-95-6) available. Thus a weight of evidence approach is applied in accordance to the REACh Regulation (EC) No 1907/2006, Annex XI General rules for adaptation of the standard testing regime set out in Annexes VII to X, 1.2. The weight of evidence combines QSAR predictions for the constituents of the substance as well as assumptions on metabolism.
1) QSAR
The following models were used for assessing the bioaccumulation potential of Ethanol, 2,2'-iminobis-, N-(C13-15-branched and linear alkyl) derivs.., CAS No. 97925-95-6.
BCFBAF v3.01 regression based
BCFBAF v3.01 Arnot-Gobas including biotransformation (upper trophic)
VEGA: CAESAR v2.1.13
VEGA: Meylan v1.0.2
VEGA: Read-Across v1.0.2
T.E.S.T v4.1: Consensus method
The table below summarizes the results of these QSAR-predictions. While in EPIsuite and T.E.S.T. models the applicability domain compliance of the substance can be referred to as ambiguous (the applicability domains are not precisely defined), in all Vega models the substance constituents are possibly outside the applicability domain. It should be noted, that the single QSAR models differ greatly in their respective algorithm. Thus the general confidence in these predictions is high even if the substance is not in the applicability domain, since the predicted values were all in the same range and by this supporting each other. Therefore they were considered as adequate for integration into the weight of evidence.
Table: BCF/BAF QSAR predictions for main components (C13/C15) of Ethanol, 2,2'-iminobis-, N-(C13-15-branched and linear alkyl) derivs., CAS No. 97925-95-6).
QSAR model |
BCF [L/kg] |
BAF [L/kg] |
Applicability domain |
Used as reliable for WoE |
EPIsuite 4.11: |
15.5/68.8 |
- |
Ambiguous |
Yes |
EPIsuite 4.11: BCFBAF v3.01 Arnot-Gobas including biotransformation (upper trophic) |
29.6/53.6 |
29.6/53.6 |
Ambiguous |
Yes |
VEGA: CAESAR v2.1.13 |
30/20 |
- |
Possibly out |
Yes |
VEGA: Meylan v1.0.2 |
15/69 |
- |
Possibly out |
Yes |
VEGA: Read-Across v1.0.2 |
3/3 |
- |
Possibly out |
Yes |
T.E.S.T v4.1: Consensus method |
14.51/18.79 |
- |
Ambiguous |
Yes |
2) Metabolism
Data of the metabolic fate from a closely related substance (Amides, C10-16, N,N-bis(hydroxyethyl), CAS No. 68155-05-5) revealed that the metabolites are not harmful. The metabolites arise from hydroxylation, N-dealkylation, and oxidation, especially beta-oxidation of intermediary fatty acids. The main reaction is most likely a dealkylation, to diethanolamine and a primary alcohol. The alcohol is further metabolized to a fatty acid that enters into fatty acid catabolism, and is ultimately metabolized to carbon dioxide and water. Diethanolamine is readily metabolized to monoethanolamine, which is known to be a part of the phospholipid synthesis pathway (see the KEGG database, www.genome.jp). In repeated dose studies on rats, exposure to diethanolÂamine bioaccumulated in (among other) liver and kidney tissue lead to increasing levels of aberrant phospholipids and histopathological lesions (Knaak J.B. et al, 1997; Mathews J.M. et al, 1995). As the subchronic rat and dog studies did not reveal any significant histopathological changes in liver or kidneys, the bioaccumulation of diethanolamine as a metabolite of Atmer 163 is not expected to occur under experimental dosing conditions.
References:
Knaak J.B. et al. (1997). Toxicology of mono-, di- and triethanolamine. Rev Environ Cont Toxicol; 149:1-86.
Mathews J.M. et al. (1995). Metabolism, bioaccumulation and incorporation of diethanolamine into phospholipids. Chem Res Toxicol; 8(5): 625-633.
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