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EC number: 700-316-5 | CAS number: 1155405-88-1
Bioaccumulation: aquatic / sediment
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:
- 2 010
- 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 substance name:
- 1155405-88-1
- Cas Number:
- 1155405-88-1
- IUPAC Name:
- 1155405-88-1
- Reference substance name:
- Tri-C18-22 (even numbered)-alkyl 2-hydroxypropane-1,2,3-tricarboxylate
- EC Number:
- 700-316-5
- Cas Number:
- 1155405-88-1
- Molecular formula:
- HO-C(CH2COOR)2COOR R= -C18H37 or -C20H41 or -C22H45
- IUPAC Name:
- Tri-C18-22 (even numbered)-alkyl 2-hydroxypropane-1,2,3-tricarboxylate
- 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.
Constituent 1
Constituent 2
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.
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