Registration Dossier

Administrative data

Endpoint:
bioaccumulation: aquatic / sediment
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: This record is for (Q)SAR estimation of BCF.
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6

Data source

Reference
Reference Type:
other company data
Title:
Unnamed
Year:
2014

Materials and methods

Principles of method if other than guideline:
N/A

Test material

Reference
Name:
Unnamed
Type:
Constituent

Results and discussion

Bioaccumulation factor
Type:
BCF
Value:
>= 44 - <= 148 L/kg

Any other information on results incl. tables

Environmental fate analysis of benzenesulfonic acid, C14-44, branched and linear alkyl derivs., Calcium salts, overbased (CASRN 91696-74-1)

 

The systematic generation of constituents of the chemicals was affected by combinatorial problem due to R = C14 - 44 (huge number of generated constituents). Hence, we decided to proceed with the worst scenario in terms of size โ€“ to work with the constituents with smallest R (R = C14). The bioconcentration will be further reduced with the increase of R. Moreover, it was found that the generated constituents with R = 14 have range of logKow = 5-6 l.u. corresponding to the maximum of the parabolic relationship between logBCF and logKow.

Hence, only C14 constituents of the benzenesulphonic acids are considered in this analysis. The constituents were generated by UVCB G GRAPH software. 48 constituents were selected based on logKow distribution (LogKow= 5.30รท5.80).

 

General formula:

 R=C14-44, branched and linear alkyl chain

 

BCF base-line model v.02.07is used to predict bioconcentration. The results are summarized inTable 1and log BCF distributions are shown in Fig.1-3.

 

 

 

 

 

 

 

 

 

 

 

 

 


Table.1log BCFMAXand log BCF of C-14 constituents of CASRN 91696-74-1

#

constituent

log Kow

logBCFmax

logBCF corrected

mitigating effect of Acids

mitigating effect of Metabolism

mitigating effect of Size3

DiamMax-Min

DiamMax-Max

DiamMax-Average

1

5.32

3.94

2.66

0.83

0.19

0.26

12.0609

13.3997

12.8208

2

5.32

3.94

2.41

0.83

0.46

0.24

12.4291

12.5945

12.5364

3

5.32

3.94

2.54

0.83

0.30

0.27

11.2091

14.4858

12.8933

4

5.32

3.94

2.48

0.83

0.38

0.24

11.6979

13.5645

12.5393

5

5.33

3.94

2.36

0.83

0.46

0.28

11.9976

14.1931

13.077

6

5.36

3.97

2.35

0.83

0.48

0.30

11.1945

14.3483

13.3345

7

5.36

3.97

1.96

0.82

0.80

0.36

12.4337

15.6256

14.0148

8

5.36

3.97

2.33

0.83

0.55

0.25

11.3788

14.2682

12.7075

9

5.36

3.97

2.61

0.83

0.18

0.34

11.9258

15.5493

13.7139

10

5.36

3.97

2.08

0.82

0.76

0.29

11.9925

14.3305

13.1928

11

5.40

3.99

2.33

0.83

0.31

0.51

12.8447

17.2366

15.2764

12

5.40

3.99

2.71

0.83

0.18

0.27

11.6365

14.2918

12.9524

13

5.40

3.99

2.39

0.83

0.52

0.24

11.5636

13.3043

12.5786

14

5.40

3.99

2.30

0.83

0.50

0.35

12.7789

14.7095

13.787

15

5.40

3.99

1.82

0.81

0.85

0.46

12.9786

17.296

14.9971

16

5.44

4.02

2.18

0.82

0.52

0.47

12.8992

16.3035

14.9778

17

5.44

4.02

2.25

0.83

0.55

0.37

12.3705

16.2712

14.0623

18

5.47

4.04

2.41

0.83

0.32

0.48

12.6853

16.5555

14.9657

19

5.47

4.04

2.26

0.83

0.38

0.56

13.2232

19.4724

15.6921

20

5.47

4.04

2.27

0.83

0.55

0.38

13.0674

15.2753

14.1048

21

5.51

4.06

2.17

0.82

0.49

0.56

12.7122

18.8364

15.7073

22

5.51

4.06

1.78

0.81

0.82

0.61

12.169

19.4319

16.1531

23

5.51

4.06

1.72

0.80

1.13

0.37

12.9304

15.5955

14.165

24

5.51

4.06

1.54

0.78

1.28

0.37

13.1561

16.5073

14.3322

25

5.51

4.06

2.31

0.83

0.49

0.43

13.162

16.7173

14.5861

26

5.54

4.09

2.14

0.82

0.49

0.62

13.0296

19.866

16.1613

27

5.55

4.09

2.11

0.82

0.52

0.62

13.3386

21.1396

16.1675

28

5.55

4.09

1.95

0.81

0.69

0.60

13.5324

18.2007

16.0812

29

5.55

4.09

1.82

0.81

0.82

0.59

12.61

20.5037

16.0143

30

5.55

4.09

1.60

0.79

0.97

0.64

12.9352

21.7529

16.5153

31

5.58

4.11

2.01

0.82

0.83

0.42

13.3143

15.5808

14.601

32

5.58

4.11

2.23

0.83

0.49

0.55

13.1503

18.1863

15.576

33

5.58

4.11

1.93

0.81

0.65

0.68

13.102

21.7717

16.612

34

5.62

4.13

1.93

0.81

0.68

0.67

13.6089

20.3873

16.5656

35

5.62

4.13

1.90

0.81

0.65

0.73

13.0436

21.4534

17.0025

36

5.66

4.16

2.09

0.82

0.48

0.74

13.7993

22.2414

16.9832

37

5.66

4.16

1.90

0.81

0.83

0.57

13.3941

17.93

15.8628

38

5.66

4.16

2.03

0.82

0.83

0.45

13.105

16.5868

14.8408

39

5.66

4.16

1.91

0.81

0.83

0.56

13.4485

20.1235

15.7847

40

5.66

4.16

1.70

0.80

0.93

0.65

12.5245

23.1263

16.5666

41

5.69

4.18

1.94

0.81

0.64

0.75

12.3035

23.6743

17.1358

42

5.69

4.18

1.91

0.81

0.65

0.77

13.2801

24.7372

17.2666

43

5.69

4.18

1.88

0.81

0.82

0.62

13.6816

20.5601

16.2061

44

5.69

4.18

1.65

0.79

0.94

0.71

12.7544

24.8623

17.037

45

5.69

4.18

1.64

0.79

0.94

0.72

14.1281

23.0574

17.0974

46

5.77

4.22

2.32

0.83

0.31

0.75

12.2898

23.1593

17.0437

47

5.77

4.22

2.20

0.82

0.31

0.87

13.3792

26.3369

17.8319

48

5.77

4.22

2.29

0.83

0.31

0.78

13.0758

24.0116

17.2455

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 


 

Fig.1LogBCFmax

 

Fig.2LogBCFcorrected

Analysis

The worst case scenario is considered i.e. the minimum number of carbon atoms in the alkyl chain (R) that could yield the maximum value oflogBCF. Upon increasing the size of the alkyl chain the value of the log Kow increases due to the parabolic relationship which leads to decrease in bioaccumulation.

As can be seen from Fig. 2, when all mitigating factors are enabled, all constituents havelogBCF< 3.00, i.e., below the lowest boundary of bright zone for logBCF variation (logBCF= 3.699 +- 0.75). In other words, the chemical is non-bioaccumulative, with high reliability.

Here, the main mitigating factor is the present of acid moiety. The ionization of this fragment is the most significant mitigating factor forlogBCMAX.As shown in Fig. 3,logBCFis increasing significantly if this mitigating factor is disabled.

 

Fig.3log BCF- The mitigating effect of Acids is disabled.

 

Other significant mitigating factors are metabolism and size. 

Applicant's summary and conclusion

Conclusions:
Assessed UVCB substance is not expected to have a BCF value greater than the REACH criteria for bioaccumulation.
Executive summary:

The bioaccumulation potential of the assessed substance was estimated using the BCF baseline model v.02.07 (valid (Q)SAR from LMC, Bourgas, Bulgaria). Using the worst-case scenario approach, the smallest constituent (C14) of the UVCB was predicted to have BCF values less than 1000 L/kg, using mitigating factors of acids, molecular size and metabolism. larger constituents are expected to have a lower BCF value. The substance is not expected to meet the criteria for bioaccumulation under REACH.