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Environmental fate & pathways

Bioaccumulation: aquatic / sediment

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Reference
Endpoint:
bioaccumulation in aquatic species: fish
Type of information:
(Q)SAR
Adequacy of study:
key 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
Justification for type of information:
1. SOFTWARE
On-Line EPI Suite™ User's Guide (v4.00 - v4.11).

2. MODEL (incl. version number)
BCFBAF v3.01. The BCFBAF Program is an update and expansion of the previous BCFWIN Program that was part of the EPI Suite version 3.20.

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
C8- and the C18-fatty acid derivates:
CCCCCCCC(=O)NCCCN(O)(C)C
CCCCCCCCCCCCCCCCCC(=O)NCCCN(O)(C)C

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- The original estimation methodology used by the original BCFWIN program is described in a document prepared for the U.S. Environmental Protection Agency (Meylan et al., 1997).  The estimation methodology was then published in journal article (Meylan et al, 1999).
- The methodology is described in the Bioconcentration Factor Estimation section.
- BCFBAF has been expanded to include estimation of the Biotransformation Rate (kM) in fish and estimation of Bioaccumulation Factor (BAF) by the Arnot-Gobas method (Arnot and Gobas, 2003).
- The measured BCF values used in the revised regressions were selected from a quality reviewed BCF database (Arnot and Gobas, 2006); details of the data quality review methods are described in Arnot and Gobas (2006).  Single BCF values were selected for each compound (median values were generally selected for compounds with multiple values).
- The BCF values selected for the BCFBAF training and validation datasets are available in Appendix G and via Internet download at:
http://esc.syrres.com/interkow/EpiSuiteData.htm
A substructure searchable version of the data can be downloaded at: http://esc.syrres.com/interkow/EpiSuiteData_ISIS_SDF.htm

5. APPLICABILITY DOMAIN
see QPRF
6. ADEQUACY OF THE RESULT
see QPRF
Qualifier:
no guideline available
Version / remarks:
Guidance on information requirements and chemical safety assessment
Chapter R.6: QSARs and grouping of chemicals
Principles of method if other than guideline:
Amides, C12-C18 (even numbered), N-[3-(dimethylamino) propyl], N’-oxides represent a mixture containing C12-, C14-, C16-, and C18-alkyl side chains. Based on this and the variable composition of the compound (alkyl chain distribution dependent on origin of the fatty acid) the calculation of physico-chemical properties for the mixture is not feasible. To get a hint on the physico-chemical data, the EPIWIN calculations were conducted for the C8- and the C18-fatty acid derivates. The bioconcentration factor BCF was calculated using EPIWIN v4.10, BCFBAF v3.01.
GLP compliance:
no
Details on estimation of bioconcentration:
BASIS INFORMATION
- Results from toxicokinetic study: not applicable
- Results from residue study: not applicable
- Monitoring data: not applicable

BASIS FOR CALCULATION OF BCF
- Estimation software: EPISUITE 4.11, BCFBAF v3.01
- Result based on calculated log Pow of: C8=-0.62/C18=4.29
Type:
BCF
Value:
3 L/kg
Basis:
whole body w.w.
Remarks on result:
other: BCF calculated for the C8 derivative
Type:
BCF
Value:
71 L/kg
Basis:
whole body w.w.
Remarks on result:
other: BCF calculated for the C18 derivative

Amides, coco, N-[3-(dimethylamino)propyl], N-oxides represent a mixture containing C12-, C14-, C16-, and C18-alkyl side chains. Based on this and the variable composition of the compound (alkyl chain distribution dependent on origin of the coco fatty acid) the calculation of physico-chemical properties for the mixture is not feasible. To get a hint on the physico-chemical data, the EPIWIN calculations were conducted for the C8- and the C18-fatty acid derivates. The bioconcentration factor BCF of octanoic acid amidopropyldimethylaminoxide and octadecanoic acid amidopropyldimethylaminoxide were calculated using EPIWIN v4.10, BCFBAF v3.01. The calculation yielded BCF values of 3 (C8 derivate) and 71 (C18 derivate). These results indicate a low bioaccumulation potential. Due to missing information about the applicability of the calculation model in respect to the substance under investigation the results and the conclusions thereof should be treated with care.

Validity criteria fulfilled:
yes
Conclusions:
Amides, coco, N-[3-(dimethylamino)propyl], N-oxides represent a mixture containing C8-, C10-, C12-, C14-, C16-, and C18-alkyl side chains. Based on this and the variable composition of the compound (alkyl chain distribution dependent on origin of the coco fatty acid) the calculation of physico-chemical properties for the mixture is not feasible. To get a hint on the physico-chemical data, the EPIWIN calculations were conducted for the C8- and the C18-fatty acid derivates. The bioconcentration factor BCF of octanoic acid amidopropyldimethylaminoxide and octadecanoic acid amidopropyldimethylaminoxide were calculated using EPIWIN v4.10, BCFBAF v3.01. The calculation yielded BCF values of 3 (C8 derivate) and 71 (C18 derivate). These results indicate a very low (C8) to low (C18) bioaccumulation potential. Due to missing information about the applicability of the calculation model in respect to the substance under investigation the results and the conclusions thereof should be treated with care.

Description of key information

Amides, C12-C18 (even numbered), N-[3-(dimethylamino) propyl], N’-oxides represent a mixture containing C12-, C14-, C16-, and C18-alkyl side chains. Based on this and the variable composition of the compound (alkyl chain distribution dependent on origin of the fatty acid) the calculation of physico-chemical properties for the mixture is not feasible. To get a hint on the physico-chemical data, the EPIWIN calculations were conducted for the C10- and the C18-fatty acid derivates. The bioconcentration factor BCF of octanoic acid amidopropyldimethylaminoxide and octadecanoic acid amidopropyldimethylaminoxide were calculated using EPIWIN v4.10, BCFBAF v3.01. The calculation yielded BCF values of 3 (C8 derivate) and 71 (C18 derivate). These results indicate a low bioaccumulation potential. Due to missing information about the applicability of the calculation model in respect to the substance under investigation the results and the conclusions thereof should be treated with care.

Key value for chemical safety assessment

Additional information