Registration Dossier

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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

Administrative data

Endpoint:
bioaccumulation: aquatic / sediment
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
August 2012
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: see 'Remark'
Remarks:
The substance is a UVCB of low solubility in water. As such, it is not possible to accurately conduct a bioaccumulation study for the material. In addition, the substance is subject to hydrolysis at biologically relevant pH’s (4 and 9). It is anticipated that bioaccumulation of the substance itself would not occur, as hydrolytic effects in association with metabolic effects would result in removal of the substance. To this end, and evaluation of bioaccumulation potential utilising in silico techniques is considered appropriate in this instance.
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6

Data source

Reference
Reference Type:
other company data
Title:
Unnamed
Report date:
2013

Materials and methods

Test guideline
Qualifier:
no guideline followed
Principles of method if other than guideline:
The registrant has undertaken an assessment of bioaccumulation potential, using the US EPA BCFBAF v3.01 programme .
GLP compliance:
no
Remarks:
Conducted in compliance with ISO 9001 accreditation

Test material

Constituent 1
Chemical structure
Reference substance name:
-
EC Number:
406-040-9
EC Name:
-
Cas Number:
125643-61-0
Molecular formula:
C17 H25 O3 R, Where R = (C7 H15) or (C8 H17) or (C9 H19)
IUPAC Name:
Reaction mass of C7-9-alkyl 3-(3,5-di-trans-butyl-4-hydroxyphenyl)propionate
Test material form:
liquid: viscous
Details on test material:
Not applicable - QSAR evaluation
Specific details on test material used for the study:
Details on properties of test surrogate or analogue material (migrated information):
Not applicable - QSAR evaluation
Radiolabelling:
no

Sampling and analysis

Details on sampling:
Not applicable - QSAR evaluation

Test solutions

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

Test organisms

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

Study design

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

Test conditions

Hardness:
Not applicable - QSAR evaluation
Test temperature:
Not applicable - QSAR evaluation
pH:
Not applicable - QSAR evaluation
Dissolved oxygen:
Not applicable - QSAR evaluation
TOC:
Not applicable - QSAR evaluation
Salinity:
Not applicable - QSAR evaluation
Details on test conditions:
Please refer to QPRF appended below
Nominal and measured concentrations:
Not applicable - QSAR evaluation
Reference substance (positive control):
not required
Details on estimation of bioconcentration:
The registrant has undertaken an assessment of bioaccumulation potential, as the value for partition coefficient is not considered to be reflective of the potential for the substance to bioaccumulate in this case, and testing of this poorly soluble UVCB substance for the bioaccumulation endpoint is not considered relevant. The substance has been demonstrated to have a very high partition coefficient value. However, the high log Pow is considered to be more a consequence of poor water solubility issues than a lipophilic tendency and is considered to be not indicative of the tendency to bioaccumulate in lipid tissues of aquatic organisms. This is based on literature data which demonstrates a tendency for the Bioconcentration Factor (BCF) to decrease as Log Pow increases above 6. At a high value of 10, the substance is proposed not to bioaccumulate. This is further confirmed via the use of QSAR; use of the US EPA BCFBAF v3.01 programme for bioaccumulation indicates that the substance is unlikely to bioaccumulate, with calculated values used for the assessment of 6 different potential structures for C7, C8 and C9 components

Results and discussion

Bioaccumulation factoropen allclose all
Type:
BCF
Value:
>= 648.4 - <= 5 704 L/kg
Basis:
other: QSAR evaluation
Calculation basis:
other: QSAR
Remarks on result:
other: This result relates to the C7 derivative, where 6 potential analogues where assessed. This derivative is proposed to be ca. 9% w/w of the total product.
Remarks:
Conc.in environment / dose:Not applicable
Type:
BCF
Value:
>= 372.6 - <= 1 887 L/kg
Basis:
other: QSAR Evaluation
Calculation basis:
other: QSAR
Remarks on result:
other: This result relates to the C8 derivatives, where 6 potential analogues where assessed. These derivatives are proposed to be > 76% w/w of the total product.
Remarks:
Conc.in environment / dose:Not applicable
Type:
BCF
Value:
>= 123 - <= 1 178 L/kg
Basis:
other: QSAR Evaluation
Calculation basis:
other: QSAR
Remarks on result:
other: This result relates to the C9 derivatives, where 6 potential analogues where assessed. These derivatives are proposed to be ca 15% w/w of the total product.
Remarks:
Conc.in environment / dose:Not applicable
Details on kinetic parameters:
Not applicable - QSAR evaluation
Metabolites:
Not applicable - QSAR evaluation
Results with reference substance (positive control):
Not applicable - QSAR evaluation
Details on results:
Please see below under "any other information on results including tables.
Reported statistics:
Please refer to the QPRF document appended below.

Any other information on results incl. tables

The value for partition coefficient is not considered to be reflective of the potential for the substance to bioaccumulate in this case.The substance has been demonstrated to have a very high partition coefficient value. However, the high log Pow is considered to be more a consequence of poor water solubility issues than a lipophilic tendency and is considered to be not indicative of the tendency to bioaccumulate in lipid tissues of aquatic organisms. This is based on literature data which demonstrates a tendency for the Bioconcentration Factor (BCF) to decrease as Log Pow increases above 6. At a high value of 10, the substance is proposed not to bioaccumulate.  This is further confirmed via the use of QSAR; use of the US EPA BCFBAF v3.01 programme for bioaccumulation indicates that the substance is unlikely to bioaccumulate, with calculated values used for the assessment of 6different potential structures for C7, C8 and C9 components as follows:

 

BCF value (L/kg wet-wt)

Log BCF value

C7 derivatives

648.4 - 5704

2.812 – 3.756

C8 derivatives

372.6 - 1887

2.571 – 3.276

C9 derivatives

123 - 1178

2.090 – 3.071

As the majority of the substance does not fall into a BCF range where classification is applicable, it is proposed that bioaccumulation is not relevant for this substance.

Applicant's summary and conclusion

Validity criteria fulfilled:
yes
Remarks:
The substance fragments are considered to be within the range of the EPIWIN BCFBAF modelling software
Conclusions:
The value for partition coefficient is not considered to be reflective of the potential for the substance to bioaccumulate in this case. The substance has been demonstrated to have a very high partition coefficient value. However, the high log Pow is considered to be more a consequence of poor water solubility issues than a lipophilic tendency and is considered to be not indicative of the tendency to bioaccumulate in lipid tissues of aquatic organisms. This is based on literature data which demonstrates a tendency for the Bioconcentration Factor (BCF) to decrease as Log Pow increases above 6. At a high value of 10, the substance is proposed not to bioaccumulate. This is further confirmed via the use of QSAR; use of the US EPA BCFBAF v3.01 programme for bioaccumulation indicates that the substance is unlikely to bioaccumulate, with calculated values used for the assessment of 6 different potential structures for C7, C8 and C9 components.

As the majority of the substance does not fall into a BCF range where classification is applicable, it is proposed that bioaccumulation is not relevant for this substance.
Executive summary:

The value for partition coefficient is not considered to be reflective of the potential for the substance to bioaccumulate in this case. The substance has been demonstrated to have a very high partition coefficient value. However, the high log Pow is considered to be more a consequence of poor water solubility issues than a lipophilic tendency and is considered to be not indicative of the tendency to bioaccumulate in lipid tissues of aquatic organisms. This is based on literature data which demonstrates a tendency for the Bioconcentration Factor (BCF) to decrease as Log Pow increases above 6. At a high value of 10, the substance is proposed not to bioaccumulate. This is further confirmed via the use of QSAR; use of the US EPA BCFBAF v3.01 programme for bioaccumulation indicates that the substance is unlikely to bioaccumulate, with calculated values used for the assessment of 6 different potential structures for C7, C8 and C9 components.

As the majority of the substance does not fall into a BCF range where classification is applicable, it is proposed that bioaccumulation is not relevant for this substance.