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Environmental fate & pathways

Bioaccumulation: aquatic / sediment

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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:
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:
EU Method A.8 (Partition Coefficient)
Version / remarks:
(2008)
Deviations:
no
Qualifier:
according to
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Version / remarks:
(2004)
Deviations:
no
Qualifier:
according to
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).

Table: Results HPLC method (partition coefficient n-octanol-water)

Substance

tr,1
[min]

tr,2
[min]

mean tr
(n=2)

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

 

 

 

 

 

 

 

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.

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.