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Environmental fate & pathways

Bioaccumulation: aquatic / sediment

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Administrative data

Endpoint:
bioaccumulation: aquatic / sediment
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
August 2015
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: see 'Remark'
Remarks:
Validated QSAR calculation method. A validated QPRF is attached. The substance is recognised as part of the rulebase utilised by the EPI Suite model data set, and is in model Applicability Domain. Further details can be found within the appended report below or at http://www.epa.gov/oppt/exposure/pubs/episuite.htm. This system is recognised in ECHA Guidance document CHAPTER R.6 – QSARS AND GROUPING OF CHEMICALS, ref R.6.1.4.3 Use of (Q)SARs for PBT (vPvB) assessment
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6

Data source

Reference
Reference Type:
other: QSAR
Title:
Unnamed
Report Date:
2015

Materials and methods

Test guideline
Qualifier:
according to
Guideline:
other: QSAR prediction using US EPA On-Line EPI Suite™ BCFBAF v3.01
Deviations:
no
Principles of method if other than guideline:
The BCFBAF method classifies a compound as either ionic or non-ionic. Ionic compounds include carboxylic acids, sulfonic acids and salts of sulfonic acids, and charged nitrogen compounds (nitrogen with a +5 valence such as quaternary ammonium compounds). All other compounds are classified as non-ionic.
GLP compliance:
no

Test material

Reference
Name:
Unnamed
Type:
Constituent
Test material form:
other: Not applicable; QSAR derivation
Details on test material:
CAS 7299-99-2
SMILES Code: CCCCC(CC)C(=O)OCC(COC(=O)C(CC)CCCC)(COC(=O)C(CC)CCCC)COC(=O)C(CC)CCCC
Specific details on test material used for the study:
Details on properties of test surrogate or analogue material (migrated information):
Not applicable - QSAR
Radiolabelling:
no

Sampling and analysis

Details on sampling:
Not applicable - QSAR

Test solutions

Vehicle:
no
Details on preparation of test solutions, spiked fish food or sediment:
Not applicable - QSAR

Test organisms

Test organisms (species):
other: Not applicable - QSAR
Details on test organisms:
Not applicable - QSAR

Study design

Route of exposure:
other: Not applicable - QSAR
Test type:
other: Not applicable - QSAR
Water / sediment media type:
not specified

Test conditions

Hardness:
Not applicable - QSAR
Test temperature:
Not applicable - QSAR
pH:
Not applicable - QSAR
Dissolved oxygen:
Not applicable - QSAR
TOC:
Not applicable - QSAR
Salinity:
Not applicable - QSAR
Details on test conditions:
Not applicable - QSAR
Nominal and measured concentrations:
Not applicable - QSAR
Details on estimation of bioconcentration:
Please refer to QPRF and QMRF attachments below

Results and discussion

Bioaccumulation factor
Type:
BCF
Value:
32.14 L/kg
Basis:
other: QSAR
Calculation basis:
other: QSAR
Remarks on result:
other: Estimated Log BCF =1.507
Remarks:
Conc.in environment / dose:All isomers of the reaction mass
Details on kinetic parameters:
Not applicable - QSAR
Metabolites:
Not applicable - QSAR
Results with reference substance (positive control):
Not applicable - QSAR
Details on results:
Model assessment: Prediction is logBCF = Estimated Log BCF = 1.507, the result appears reliable. Similar molecules found in the training set have experimental values that agree with the target compound predicted value.

Applicant's summary and conclusion

Validity criteria fulfilled:
yes
Conclusions:
The model is considered to be appropriate for assessment. Strongly similar compounds with known experimental value in the training set were found.
The accuracy of prediction for similar molecules found in the training set is good. The model is considered suitable for use in the context of a weight of evidence approach. The substance is not considered to be bioaccumulative or very bioaccumulative on the basis of the results observed.
Executive summary:

The model is considered to be appropriate for assessment. Strongly similar compounds with known experimental value in the training set were found.

The accuracy of prediction for similar molecules found in the training set is good. The model is considered suitable for use in the context of a weight of evidence approach. The substance is not considered to be bioaccumulative or very bioaccumulative on the basis of the results observed.