1,1'-[[3-(dimethylamino)propyl]imino]bispropan-2-ol

Bioaccumulation: aquatic / sediment

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

bioaccumulation in aquatic species: fish

Type of information:

(Q)SAR

Adequacy of study:

supporting study

Study period:

May 2022

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

Justification for type of information:

1. SOFTWARE
EPI Suite 4.1
2. MODEL (incl. version number)
BCFBAF v3.01
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
The sub-models in BCFBAF v3.01 require chemical structure as SMILES as input. All SMILES codes are available in the attached QPRF. It also uses Log Kow as its main descriptor, which is generated with KOWWIN v1.68 if an experimental value is not available. QMRF and QPRF documentation are also available for the KOWWIN v1.68 prediction for Log Kow. For all substances modelled with BCFBAF v3.01 a Log Kow estimated with KOWWIN v1.68 was used. All substances are within the model domain of KOWWIN v1.68.
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF.
5. APPLICABILITY DOMAIN
The structures of the modelled compounds were well represented in the BCFBAF v3.01 sub-models. All modelled compounds were within the sub-model's molecular weight ranges. However, in many cases the Log Kow value was below the lowest Log Kow value of the substances present in the training set. This is not expected to affect the usefulness of the model results as a low Log Kow is already indicative of a low bioaccumulation potential.
6. ADEQUACY OF THE RESULT
The main purpose of this QSAR analysis, was to assess the bioaccumulation potential of predicted degradation products of JeffCat DPA (CAS# 63469-23-8) for use in the PBT/vPvB assessment. The predicted BCF values are all very low (a maximum BCF of 3.16 was found). In combination with the very low, estimated Log Kow values, this indicates a very low bioaccumulation potential with high reliability. Overall, the predictions can be considered appropriate for use within the bioaccumulation assessment.

Reason / purpose for cross-reference:

other: Record describing the biodegradation products of JeffCat DPA (CAS# 63469-23-8) predicted by EAWAG-BBD PPS, for which the BCF is estimated.

Reason / purpose for cross-reference:

other: KOWWIN v1.68 prediction of log Kow of the compounds used in this QSAR analysis as input to estimate the bioconcentration factor in fish

Principles of method if other than guideline:

Estimation of the bioconcentration factor in fish using BCFBAF v3.01.
BCFBAF v3.01 contains a number of sub-models through which the following endpoints can be estimated:
Model 1 - Bioconcentration factor (BCF): calculates a generic BCF for fish based on a linear regression model
Model 2 - Biotransformation (kM): estimates the biotransformation rate of a substance in fish, represents the elimination of a compound in fish through biotransformation. This estimation is used for the calculation in Model 3.
Model 3 - Arnot-Gobas BAF-BCF: calculates BCF and BAF (bioaccumulation factor) in fish for three different trophic levels (low, mid and upper) using a food-web model that includes biotransformation in fish as an elimination pathway. Values without biotransformation are also provided for the upper trophic level.

GLP compliance:

no

Specific details on test material used for the study:

The QSAR analysis was performed on the 41 degradation products of the substance JeffCat DPA (CAS# 63469-23-8).

Details on test organisms:

BCF calculations in BCFBAF v3.01 are made for fish. Depending on the model, fish of different trophic levels (low, mid and upper) are included.

Value:

3.16 L/kg

Basis:

whole body w.w.

Calculation basis:

other: QSAR estimation

Remarks on result:

other: This value was estimated by the BCFBAF v3.01 sub-model Bioconcentration (BCF), which predicts a constant BCF below a log Kow of 1. All compounds had a calculated BCF of 3.16 L/kg when using this model, which is the maximum BCF obtained with BCFBAF v3.01.

The table below lists the estimated BCF values obtained with the BCFBAF v3.01 sub-model Bioconcentration (BCF). These values represent the most conservative values obtained with the BCFBAF v3.01 model. More detailed results are available in the QPRF document and associated files.

Name	BCFBAF v3.01 regression BCF
NA	3.16
NA	3.16
NA	3.16
1-{[3-(Dimethylamino)propyl]amino}-2-propanol	3.16
2-Hydroxypropanal	3.16
Diisopropanolamine	3.16
3-(Dimethylamino)propanal	3.16
NA	3.16
1,1'-[(3-Aminopropyl)imino]di(2-propanol)	3.16
NA	3.16
3-(Methylamino)propanal	3.16
NA	3.16
1,1'-[(3-Hydroxypropyl)imino]diacetone	3.16
NA	3.16
1-{[3-(Dimethylamino)propyl]amino}acetone	3.16
1-[(2-Hydroxypropyl)amino]acetone	3.16
2-Oxopropanal (Methylglyoxal)	3.16
NA	3.16
3-(dimethylamino)-1-propylamine	3.16
1-amino-2-propanol	3.16
Lactic acid	3.16
3-dimethylaminopropionic acid	3.16
2-Oxopropanoic acid	3.16
NA	3.16
3-Oxopropanoic acid	3.16
NA	3.16
NA	3.16
1-[(3-Aminopropyl)amino]-2-propanol	3.16
3-Aminopropanal	3.16
1-Amino-2-propanone	3.16
NA	3.16
1,1'-Iminodiacetone	3.16
NA	3.16
N-Methyl-β-alanin	3.16
NA	3.16
NA	3.16
(2Z)-3-(Methylamino)acrylonitrile	3.16
NA	3.16
(2E)-3-[(2-Hydroxypropyl)amino]acrylic acid	3.16
NA	3.16
Methylamine	3.16

Conclusions:

The QSAR analysis on the 41 degradation products of JeffCat DPA (CAS# 63469-23-8) indicated a very low potential for bioaccumulation.

Reference 2

Endpoint:

bioaccumulation in aquatic species: fish

Type of information:

(Q)SAR

Adequacy of study:

supporting study

Study period:

May 2022

Reliability:

1 (reliable without restriction)

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

Justification for type of information:

1. SOFTWARE
EPI Suite 4.1

2. MODEL (incl. version number)
BCFBAF v3.02

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
The sub-models in BCFBAF v3.02 require chemical structure as SMILES as input. The SMILES code of the substance is available in the attached QPRF. It also uses Log Kow as its main descriptor, which is generated with KOWWIN v1.69 if an experimental value is not available. For the modelled substance, the experimental Log Kow value was used.

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

5. APPLICABILITY DOMAIN
The structure of the modelled compound was well represented in the BCFBAF v3.02 sub-models. The modelled compound was within the sub-model's molecular weight and Log Kow ranges.

6. ADEQUACY OF THE RESULT
The main purpose of this QSAR analysis was to assess the bioaccumulation potential of DPA (CAS 63469-23-8). The predicted BCF value of 3.16 was very low, indicating a very low bioaccumulation potential with high reliability. Overall, the prediction can be considered appropriate for use within the bioaccumulation assessment.

Principles of method if other than guideline:

Estimation of the bioconcentration factor in fish using BCFBAF v3.02.

BCFBAF v3.02 contains a number of sub-models through which the following endpoints can be estimated:
Model 1 - Bioconcentration factor (BCF): calculates a generic BCF for fish based on a linear regression model
Model 2 - Biotransformation (kM): estimates the biotransformation rate of a substance in fish, represents the elimination of a compound in fish through biotransformation. This estimation is used for the calculation in Model 3.
Model 3 - Arnot-Gobas BAF-BCF: calculates BCF and BAF (bioaccumulation factor) in fish for three different trophic levels (low, mid and upper) using a food-web model that includes biotransformation in fish as an elimination pathway. Values without biotransformation are also provided for the upper trophic level.

For the purpose of this QSAR assessment, Model 1 was applied.

GLP compliance:

no

Specific details on test material used for the study:

The QSAR analysis was performed on the substance DPA (CAS 63469-23-8).

Details on test organisms:

BCF calculations in BCFBAF v3.02 are made for fish. Depending on the model, fish of different trophic levels (low, mid and upper) are included.

Type:

BCF

Value:

3.16 L/kg

Basis:

whole body w.w.

Calculation basis:

other: QSAR estimation

Conclusions:

The QSAR analysis of DPA (CAS 63469-23-8) indicated a very low potential for bioaccumulation.

Reference 3

Endpoint:

bioaccumulation in aquatic species: fish

Data waiving:

other justification

Justification for data waiving:

other:

Description of key information

Based on an assessment of the aquatic bioaccumulation of ionisable substances, it is concluded that the substance does not meet the B (or vB) criteria for bioaccumulation and the substance is concluded to not be bioaccumulative. Estimated BCF values for the substance ranged from 0.27 to 4.6.

Additional information

Analysis of existing experimental BCF and Log Pn data for ionisable organic chemicals (IOCs), demonstrates that Log Pn can be used in a similar way as for neutral compounds in screening assessments for bioaccumulation potential. As such, a Log Pn < 3 (and even < 4.5) can be considered a reliable indication that a substance will not meet the assessment criterion to consider a substance as B (i.e., its BCF value in fish can reliably be expected to be < 2000). Exceptions to this are chemicals for which Log Pn cannot be reliably determined, experimentally and/or through modelling (e.g., PFAS substances, ionic surfactants). Based on this, as well as the registered substance’s reliable, experimental Log Pn value of 0.0931, it can be concluded that it does not meet the B screening criterion. This is furthermore supported through the work by Nendza et al. (2018), in which the BCF waiving scheme concludes substances (ionic or not) to be nonB when they have a Log Pn below 3. In addition, through the use of available bioaccumulation models developed specifically for IOCs, estimated BCF values for the registered substance ranged from 0.27 to 4.6. All these values are several orders of magnitude below the regulatory B criterion of 2000. Based on the analysis presented above, the registered substance can be concluded to be not bioaccumulative. Therefore, further bioaccumulation testing for the substance is considered to be scientifically not necessary.

 

Additionally, a QSAR analysis of the substance Jeffcat DPA was carried out resulting in a BCF value of 3.16 L/kg which further supports the low potential for bioaccumulation of the substance.

 

Lastly, a QSAR analysis was also carried out to assess the bioaccumulation potential of the predicted biodegradation products of the substance for use in the PBT/vPvB assessment. Estimations were carried out using BCFBAF v3.02. All predicted BCF values indicated a very low potential for bioaccumulation, with a maximum BCF of 3.16 L/kg which is below the cutoff value of for (v)B substances.