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Bioaccumulation: aquatic / sediment

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Endpoint:
bioaccumulation in aquatic species: fish
Type of information:
(Q)SAR
Adequacy of study:
supporting study
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
Principles of method if other than guideline:
- Software tool(s) used including version: EPISuite v4.11
- Model(s) used: BCFBAF v3.10
- Model description: see field 'Justification for non-standard information', 'Attached justification' and/or 'Cross-reference'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification' and/or 'Cross-reference'
Details on estimation of bioconcentration:
BCF was determined using the BCFBAF model, part of EPISuite, based on the SMILES code and estimated Log Kow. The methodology of the calculation is detailed in the associated QMRF.
Key result
Type:
BCF
Value:
>= 0.95 - <= 433.9 L/kg
Basis:
whole body w.w.
Calculation basis:
other: QSAR
Details on results:
The BCF for each identified structure was determined using the QSAR BCFBAF v3.01; the results are detailed in Table 1.

Table 1: Bioconcentration Factor (BCF)

Chemical Formula

Model

Sub-Model

BCF (L/kg w.w.)

 C31H48N4O2

EPISuite v4.11; BCFBAF v3.01

Regression-based Estimate

266.2

Arnot-Gobas Method

433.9

C39H64N4O2

EPISuite v4.11; BCFBAF v3.01

Regression-based Estimate

12.5

Arnot-Gobas Method

0.95

C35H56N4O2

EPISuite v4.11; BCFBAF v3.01

Regression-based Estimate

29

Arnot-Gobas Method

6.085

BCF  =  0.95 – 433.9 L/kg w.w.

Validity criteria fulfilled:
yes
Remarks:
See QPRF
Conclusions:
The predicted BCF of the representative components of the test item, based on the SMILES codes and associated Log Kow values, were in the range of 0.95 to 433.9 L/kg w.w.
Executive summary:

The BCF of the test item was determined using the BCFBAF v3.01 QSAR, part of the EPISuite model based on the SMILES codes of representative constituents and the associated log Kow. The BCF of the identified components of the test item were in the range of 0.95 to 433.9 L/kg w.w.

Endpoint:
bioaccumulation in aquatic species: fish
Type of information:
(Q)SAR
Adequacy of study:
supporting study
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
Principles of method if other than guideline:
- Software tool(s) used including version: EPISuite v4.11
- Model(s) used: BCFBAF v3.10
- Model description: see field 'Justification for non-standard information', 'Attached justification' and/or 'Cross-reference'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification' and/or 'Cross-reference'
Details on estimation of bioconcentration:
BCF was determined using the BCFBAF model, part of EPISuite, based on the SMILES code and estimated Log Kow. The methodology of the calculation is detailed in the associated QMRF.
Key result
Type:
BCF
Value:
>= 0.89 - <= 433.9 L/kg
Basis:
whole body w.w.
Calculation basis:
other: QSAR
Details on results:
The BCF for each identified structure was determined using the QSAR BCFBAF v3.01; the results are detailed in table 1.

Table 1: Bioconcentration Factor (BCF)

Chemical Formula

Model

Sub-Model

BCF (L/kg w.w.)

 C31H48N4O2

EPISuite v4.11; BCFBAF v3.01

Regression-based Estimate

266.2

Arnot-Gobas Method

433.9

C41H68N4O2

EPISuite v4.11; BCFBAF v3.01

Regression-based Estimate

4.12

Arnot-Gobas Method

0.90

C51H88N4O2

EPISuite v4.11; BCFBAF v3.01

Regression-based Estimate

3.16

Arnot-Gobas Method

0.89

BCF  =  0.89 – 433.9 L/kg w.w.

Validity criteria fulfilled:
yes
Remarks:
See QPRF
Conclusions:
The BCF of representative components of the test item, based on the SMILES codes and associated Log Kow values, were in the range of 0.89 to 433.9 L/kg w.w.
Executive summary:

The BCF of the test item was determined using the BCFBAF v3.01 QSAR, part of the EPISuite model based on the SMILES codes of representative constituents and the associated log Kow. The BCF of the identified components of the test item were in the range of 0.89 to 433.9 L/kg w.w.

Description of key information

No experimental bioaccumulation data are available for MDI category substances. Tier 1 BCF screening calculations have been performed using the QSAR BCFBAF v2.01 (US EPA 2010). Representative components of Diurea 2 and Diurea 4 have predicted BCF values <2000 L/kg w.w, indicating that these substances are not bioaccumulative.

 

Additionally, MDI category substances only occur in a grease base and, in realistic use scenarios, the formulated greases are specifically designed to minimise leaching of the thickener. The isolated thickeners are estimated to have a water solubility of less than 0.01 mg/L and have high log octanol-water partition coefficients. On this basis, MDI category substances are expected to reside within the grease base oil matrix and hence are not anticipated to be bioavailable.

Key value for chemical safety assessment

Additional information