Registration Dossier

Administrative data

Endpoint:
bioaccumulation: aquatic / sediment
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
2010
Reliability:
2 (reliable with restrictions)
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6

Data source

Reference
Reference Type:
other: calculation
Title:
Unnamed
Year:
2010
Report Date:
2010

Materials and methods

Test guideline
Guideline:
other: REACh guidance on QSARs R6, May, July 2008
Principles of method if other than guideline:
General model for BCF

Test material

Reference
Name:
Unnamed
Type:
Constituent
Type:
Constituent
Details on test material:
smiles: O=C(OCCCCCCCCCCCCCCCCCCCCCCC)C(O)(CC(=O)OCCCCCCCCCCCCCCCCCCCCCC)CC(=O )OCCCCCCCCCCCCCCCCCCCCCCC
Measured log kOW was > 8, that is why only the structure (smiles code) was used for estimating BCF. The estimated logKOW was 26.85.

Test conditions

Details on estimation of bioconcentration:
The BCFBAF version 3.00 programme of the EPI Suite software (EPIWEB 4.0) was used to predict the BCF either regression-based estimate or Arnot-Gobas upper trophic estimate.

BASIS INFORMATION
Because the measured log Kow: is > 8 it was used only the smiles code for estimating BCF. The estimated log KOW with Epi SUITE software was 26.85.

regression-based estimate: log BCF = 0.5, (BCF = 3.16 L/kg wet-weight)
Arnot-Gobas upper trophic estimate: log BAF = -0.05 (BAF = 0.893 L/kg wet-weight)

Results and discussion

Bioaccumulation factoropen allclose all
Type:
BCF
Value:
3.16 L/kg
Basis:
whole body w.w.
Calculation basis:
other: calculation
Remarks on result:
other: regression-based estimate
Type:
BAF
Value:
0.893 L/kg
Basis:
whole body w.w.
Calculation basis:
other: calculation
Remarks on result:
other: Arnot-Gobas upper trophic
Details on results:
The BCFBAF version 3.00 programme of the EPI Suite software (EPIWEB 4.0) was used to predict either a log BCF of 0.5 (BCF of 3.16 L/kg) based on a regression estimate or a log BAF of - 0.05 (BAF of 0.893 L/kg) based on the Arnot-Gobas upper trophic model both using the smiles code because the log POW was > 8..The estimated logKOW was 26.85.

Based on the expected kinetic behaviour in the body substantial amounts of Tri-(C18-22-alkyl) citrate will not accumulate in the body, because it will be hydrolysed, absorbed and efficiently metabolised into water soluble metabolites, which is supported by the molecular structure of Tri-(C18-22-alkyl) citrate and its physico-chemical properties.

Applicant's summary and conclusion

Executive summary:

The BCFBAF version 3.00 programme of the EPI Suite software (EPIWEB 4.0) was used to predict either a log BCF of 0.5 (BCF of 3.16 L/kg) based on a regression estimate or a log BAF of - 0.05 (BAF of 0.893 L/kg) based on the Arnot-Gobas upper trophic model both using the smiles code because the measured log Pow was > 8. Because the Arnot-Gobas upper trophic model takes also into account metabolism of the substance by the organism it is lower. The QSAR-data are supported by the results of the pharmacokinetic. Tri-C18 -22 (even numbered)-alkyl 2 -hydroxypropane-1,2,3 -tricarboxylate will be hydrolysed, absorbed and efficiently metabolised into water soluble metabolites, which is supported by the molecular structure of Tri-C18-22 (even numbered)-alkyl 2-hydroxypropane-1,2,3-tricarboxylate and its physico-chemical properties.

It is concluded that Tri-C18 -22 (even numbered)-alkyl 2 -hydroxypropane-1,2,3 -tricarboxylate will not accumulate in the body.