Registration Dossier
Registration Dossier
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EC number: 218-451-9 | CAS number: 2155-60-4
Bioaccumulation: aquatic / sediment
Administrative data
- Endpoint:
- bioaccumulation in aquatic species: fish
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Study period:
- Not applicable
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- In accordance with the ECHA Guidance (Chapter R.7c), a BCF for fish can be estimated for the substance from log Kow using the linear relation of Veith et al (1979). The substance falls within the applicability domain of the linear relation, as its molecular weight is less than 700 g/mole, its log Kow is between 1 to 6 and as the substance is not ionic.
In addition, the BCF was estimated using the BCFBAF program of EPISuite (US EPA).
Cross-reference
- Reason / purpose for cross-reference:
- reference to other study
Reference
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 17 June 2015 - 16 July 2015
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient)
- Version / remarks:
- (2008)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Version / remarks:
- (2004)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EPA OPPTS 830.7570 (Partition Coefficient, n-octanol / H2O, Estimation by Liquid Chromatography)
- Version / remarks:
- (1996)
- Deviations:
- no
- GLP compliance:
- yes
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Key result
- Type:
- log Pow
- Partition coefficient:
- 3.8
- Remarks on result:
- other: Non-buffered mobile phase
- Type:
- Pow
- Partition coefficient:
- 6 600
- Remarks on result:
- other: Non-buffered mobile phase
- Details on results:
- In the HPLC chromatogram of the test substance solution, one test substance peak was observed (see attached document).
- Conclusions:
- Using the HPLC method with a non-buffered mobile phase and detection at 210 nm, the log Pow of Dibutyl itaconate has been determined as 3.8. The study is performed in accordance with EC A.8, OECD 117 and EPA OPPTS 830.7570 guidelines and in compliance with GLP.
Table: Results HPLC method (partition coefficient n-octanol-water)
Substance |
tr,1 |
tr,2 |
mean tr |
log Pow |
Pow |
Area |
|
|
|
|
|
|
|
Formamide (t0) |
0.560 |
0.562 |
0.561 |
|
|
|
|
|
|
|
|
|
|
Nitrobenzene |
0.891 |
0.890 |
|
1.9 |
|
|
Bromobenzene |
1.468 |
1.467 |
|
3.0 |
|
|
1,4-Dichlorobenzene |
1.823 |
1.822 |
|
3.4 |
|
|
Biphenyl |
2.433 |
2.432 |
|
4.0 |
|
|
1,2,4-Trichlorobenzene |
2.812 |
2.810 |
|
4.2 |
|
|
Dibenzyl |
4.014 |
4.012 |
|
4.8 |
|
|
|
|
|
|
|
|
|
Test substance |
2.214 |
2.211 |
2.213 |
3.8 |
6.6E03 |
100 |
|
|
|
|
|
|
|
Data source
Materials and methods
- Principles of method if other than guideline:
- QSAR developed by Veith et al (1979): log BCF = 0.85 x log Kow - 0.70
Veith et al (1979): Veith GD, Defoe DL and Bergstedt BV (1979). Measuring and estimating the bioconcentration factor of chemicals in fish. J. Fish. Board Can. 36, 1040-1048.
BCFBAF v3.01 is part of EPISuite v4.11. The BCFBAF program estimates BCF of an organic compound using the compound's log octanol-water partition coefficient (Kow). For logKow between 1.0 and 7.0, the derived QSAR estimation for non-ionic substances is: Log BCF = 0.6598 Log Kow - 0.333 + Σ correction factors (n = 396, r2 = 0.792, Q2 = 0.78, std dev = 0.511, avg dev = 0.395). The regression methodology includes derivation of correction factors based on specific structural features.
Results and discussion
Bioaccumulation factoropen allclose all
- Key result
- Type:
- BCF
- Value:
- 339 L/kg
- Basis:
- whole body w.w.
- Remarks on result:
- other: estimated based on QSAR of Veith et al (1979)
- Key result
- Type:
- BCF
- Value:
- 149 L/kg
- Basis:
- whole body w.w.
- Remarks on result:
- other: estimated based on QSAR of BCFBAF program
Any other information on results incl. tables
Veith et al (1979):
log BCF = (0,85*3,8) - 0.70 = 2,53
BCF = 339 L/kg
BCFBAF program:
Log BCF = 0.6598 log Kow - 0.333 + Correction
Correction(s): No Applicable Correction Factors
Estimated Log BCF = 2.174 (BCF = 149.4 L/kg wet-wt)
Applicant's summary and conclusion
- Conclusions:
- Using the linear relation of Veith et al (1979) and the measured log Kow, a BCF for fish of 339 L/kg is estimated for the substance.
Using the BCFBAF program of EPISuite and the measured logKow, a BCF for fish of 149 L/kg wwt was estimated for the substance.
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