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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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:
supporting study
Study period:
12 April 2010
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: see 'Remark'
Remarks:
Use of the EU CAESAR programme for bioaccumulation was undertaken to assist with assessment of this endpoint for PBT / vPvB purposes. The CAESAR prediction model is a recognised EU model for this endpoint, and is currently undergoing validation at EU level.
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6

Data source

Reference
Reference Type:
other: QSAR assessment
Title:
QPRF - CAESAR - bioaccumulation - T1520
Author:
Deegan, C
Year:
2011
Report date:
2011

Materials and methods

Test guideline
Qualifier:
no guideline followed
Guideline:
other: Computer Assisted Evaluation of industrial chemical Substances According to Regulations (CAESAR), EC funded Project no. 022674 – SSPI, Bioconcentration Factor
Deviations:
no

Test material

Constituent 1
Chemical structure
Reference substance name:
4,6-bis(octylthiomethyl)-o-cresol
EC Number:
402-860-6
EC Name:
4,6-bis(octylthiomethyl)-o-cresol
Cas Number:
110553-27-0
Molecular formula:
C25H44OS2
IUPAC Name:
4,6-bis(octylthiomethyl)-o-cresol

Results and discussion

Applicant's summary and conclusion

Validity criteria fulfilled:
yes
Conclusions:
Based on physico-chemical parameters and QSAR calculations, the substance is highly unlikely to bioaccumulate.
Executive summary:

Whilst this data is not a requirement at the Annex VIII level of registration, an assessment of bioaccumulation potential is included, due to the fact that the substance has been demonstrated to have a very high partition coefficient value by calculation. The calculated 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.  To reinforce this statement, it was considered appropriate to further assess the potential for bioaccumulation via the use of QSAR; use of the EU CAESAR programme for bioaccumulation indicates that the substance is unlikely to bioaccumulate, with values of

BCF value: 6 (L/Kg) whole body weight

Log BCF value: 0.76

The CAESAR Report and QPRF are appended below for information. When considered in conjunction with the hydrolysis rates of the substance,it is anticipated that bioaccumulation of the substance itself would not occur as hydrolytic effects in association with metabolic effects would result in negligible bioaccumulation rates.