Registration Dossier

Environmental fate & pathways

Bioaccumulation: aquatic / sediment

Currently viewing:

Administrative data

Link to relevant study record(s)

Referenceopen allclose all

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".

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)

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".

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.

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".

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.

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".

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.

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".

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.

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".

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)

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".

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.

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".

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.

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".

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.

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".

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:
BCFBAF v3.01 regression based

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 diethanol­amine 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.