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Environmental fate & pathways

Bioaccumulation: aquatic / sediment

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Reference
Endpoint:
bioaccumulation in aquatic species: fish
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
2019
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:
1. SOFTWARE
SPARC Automated Reasoning Calculator v6.00


2. MODEL (incl. version number)
SPARC - BCFBAF v3.01 Bioconcentration factor (BCF)

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Constituent 1a) C(CCCC)(CC)COP(=O)(O)ONCCCCCCCCCCCCCC
Constituent 1b) C(CCCC)(CC)COP(=O)(O)ONCCCCCCCCCCCCCCCC
Constituent 1c) C(CCCC)(CC)COP(=O)(O)ONCCCCCCCC=CCCCCCCC
Constituent 1d) C(CCCC)(CC)COP(=O)(O)ONCCCCCCCCCCCCCCCCCC
Constiuent 1e) C(CCCC)(CC)COP(=O)(O)ONCCCCCCCCC=CCCCCCCCC
Constituent 2a) C(CCCC)(CC)COP(=O)(OCC(CCCC)CC)ONCCCCCCCCCCCCCC
Constituent 2b) C(CCCC)(CC)COP(=O)(OCC(CCCC)CC)ONCCCCCCCCCCCCCCCC
Constituent 2c) C(CCCC)(CC)COP(=O)(OCC(CCCC)CC)ONCCCCCCCC=CCCCCCCC
Constituent 2d) C(CCCC)(CC)COP(=O)(OCC(CCCC)CC)ONCCCCCCCCCCCCCCCCCC
Constituent 2e) C(CCCC)(CC)COP(=O)(OCC(CCCC)CC)ONCCCCCCCCC=CCCCCCCCC
Constituent 3a) C(CCCCCCCCCCCCC)NOP(C)(=O)OP(C)(C)=O
Constituent 3b) C(CCCCCCCCCCCCCCC)NOP(C)(=O)OP(C)(C)=O
Constituent 3c) C(CCCCCCC=CCCCCCCC)NOP(C)(=O)OP(C)(C)=O
Constituent 3d) C(CCCCCCCCCCCCCCCCC)NOP(C)(=O)OP(C)(C)=O
Consttuent 3e) C(CCCCCCCC=CCCCCCCCC)NOP(C)(=O)OP(C)(C)=O
Constituent 3f) C(CCCC)(CCCP(=O)(ONCCCCCCCCCCCCCC)OP(C)(C)=O)CC
Constituent 3g) C(CCCC)(CCCP(=O)(ONCCCCCCCCCCCCCCCC)OP(C)(C)=O)CC
Constiuent 3h) C(CCCC)(CCCP(=O)(ONCCCCCCCC=CCCCCCCC)OP(C)(C)=O)CC
Constituent 3i) C(CCCC)(CCCP(=O)(ONCCCCCCCCCCCCCCCCCC)OP(C)(C)=O)CC
Constituent 3j) C(=CCCCCCCCCNOP(=O)(CCCC(CCCC)CC)OP(C)(C)=O)CCCCCCCC
Constituent 3k) C(CCCCC)(CCP(C)(=O)OP(=O)(CCCC(CCCC)CC)ONCCCCCCCCCCCCCC)CC
Constituent 3l) C(CCCCC)(CCP(C)(=O)OP(=O)(CCCC(CCCC)CC)ONCCCCCCCCCCCCCCCC)CC
Constituent 3m) C(CCCCC)(CCP(C)(=O)OP(=O)(CCCC(CCCC)CC)ONCCCCCCCC=CCCCCCCC)CC
Constituent 3n) C(CCCCC)(CCP(C)(=O)OP(=O)(CCCC(CCCC)CC)ONCCCCCCCCCCCCCCCCCC)CC
Constituent 3o) C(CCCCC)(CCP(C)(=O)OP(=O)(CCCC(CCCC)CC)ONCCCCCCCCC=CCCCCCCCC)CC
Constituent 3p) C(CCCCC)(CCP(=O)(CCC(CCCC)CC)OP(=O)(CCCC(CCCC)CC)ONCCCCCCCCCCCCCC)CC
Constituent 3q) C(CCCCC)(CCP(=O)(CCC(CCCC)CC)OP(=O)(CCCC(CCCC)CC)ONCCCCCCCCCCCCCCCC)CC
Constituent 3r) C(CCCCC)(CCP(=O)(CCC(CCCC)CC)OP(=O)(CCCC(CCCC)CC)ONCCCCCCCC=CCCCCCCC)CC
Constituent 3s) C(CCCCC)(CCP(=O)(CCC(CCCC)CC)OP(=O)(CCCC(CCCC)CC)ONCCCCCCCCCCCCCCCCCC)CC
Constituent 3t) C(=CCCCCCCCCNOP(=O)(CCCC(CCCC)CC)OP(=O)(CCC(CCCCC)CC)CCC(CCCC)CC)CCCCCCCC
Constituent 3u) C(CCCCC)(CCP(=O)(CCC(CCCC)CC)OP(C)(=O)ONCCCCCCCCCCCCCC)CC
Constituent 3v) C(CCCCC)(CCP(=O)(CCC(CCCC)CC)OP(C)(=O)ONCCCCCCCCCCCCCCCC)CC
Constituent 3w) C(=CCCCCCCCC)CCCCCCNOP(C)(=O)OP(=O)(CCC(CCCCC)CC)CCC(CCCC)CC
Constituent 3x) C(CCCCC)(CCP(=O)(CCC(CCCC)CC)OP(C)(=O)ONCCCCCCCCCCCCCCCCCC)CC
Constituent 3y) C(=CCCCCCCCCNOP(C)(=O)OP(=O)(CCC(CCCCC)CC)CCC(CCCC)CC)CCCCCCCC
Constituent 3z) C(CCCCC)(CCP(C)(=O)OP(C)(=O)ONCCCCCCCCCCCCCC)CC
Constituent 3a-a) C(CCCCC)(CCP(C)(=O)OP(C)(=O)ONCCCCCCCCCCCCCCCC)CC
Constituent 3a-b) C(=CCCCCCCCCNOP(C)(=O)OP(C)(=O)CCC(CCCCC)CC)CCCCCC
Constituent 3a-c) C(CCCCC)(CCP(C)(=O)OP(C)(=O)ONCCCCCCCCCCCCCCCCCC)CC
Constituent 4a-d) C(=CCCCCCCCCNOP(C)(=O)OP(C)(=O)CCC(CCCCC)CC)CCCCCCCC


4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Please refer to attached justification.


5. APPLICABILITY DOMAIN
Please refer to attached justification.


6. ADEQUACY OF THE RESULT
Please refer to attached justification.
Qualifier:
according to
Guideline:
other: REACH Guidance on information requirements and chemical safety assessment Chapter R.6: QSARs and grouping of chemicals, OECD 305 ”Bioaccumulation in Fish: Aqueous and Dietary Exposure"
Principles of method if other than guideline:
The determination of the bioconcentration factor (BCF) was performed by the BCFBAF model (v3.01). The model is based on the relationship between the octanol/water partition coefficient and the bioconcentration factor of the training set. In order to improve the performance of the model correction factors for certain structural fragments were applied. Octanol can be viewed as a reasonable surrogate phase for lipids and biological organisms. The partition coefficient descriptors were assigned from the KOWWIN v1.68 module embedded within the model. The model either uses a log KOW prediction based on AFC methodology or uses, where available, an experimental reference citation from within the validation dataset. No user entered experimental measured log KOW values were used in the present prediction

The predicted BCF value has been validated against experimental studies using the OECD 305 guideline or equivalent.
GLP compliance:
no
Specific details on test material used for the study:
SMILES notation:
Constituent 1a) C(CCCC)(CC)COP(=O)(O)ONCCCCCCCCCCCCCC
Constituent 1b) C(CCCC)(CC)COP(=O)(O)ONCCCCCCCCCCCCCCCC
Constituent 1c) C(CCCC)(CC)COP(=O)(O)ONCCCCCCCC=CCCCCCCC
Constituent 1d) C(CCCC)(CC)COP(=O)(O)ONCCCCCCCCCCCCCCCCCC
Constiuent 1e) C(CCCC)(CC)COP(=O)(O)ONCCCCCCCCC=CCCCCCCCC
Constituent 2a) C(CCCC)(CC)COP(=O)(OCC(CCCC)CC)ONCCCCCCCCCCCCCC
Constituent 2b) C(CCCC)(CC)COP(=O)(OCC(CCCC)CC)ONCCCCCCCCCCCCCCCC
Constituent 2c) C(CCCC)(CC)COP(=O)(OCC(CCCC)CC)ONCCCCCCCC=CCCCCCCC
Constituent 2d) C(CCCC)(CC)COP(=O)(OCC(CCCC)CC)ONCCCCCCCCCCCCCCCCCC
Constituent 2e) C(CCCC)(CC)COP(=O)(OCC(CCCC)CC)ONCCCCCCCCC=CCCCCCCCC
Constituent 3a) C(CCCCCCCCCCCCC)NOP(C)(=O)OP(C)(C)=O
Constituent 3b) C(CCCCCCCCCCCCCCC)NOP(C)(=O)OP(C)(C)=O
Constituent 3c) C(CCCCCCC=CCCCCCCC)NOP(C)(=O)OP(C)(C)=O
Constituent 3d) C(CCCCCCCCCCCCCCCCC)NOP(C)(=O)OP(C)(C)=O
Consttuent 3e) C(CCCCCCCC=CCCCCCCCC)NOP(C)(=O)OP(C)(C)=O
Constituent 3f) C(CCCC)(CCCP(=O)(ONCCCCCCCCCCCCCC)OP(C)(C)=O)CC
Constituent 3g) C(CCCC)(CCCP(=O)(ONCCCCCCCCCCCCCCCC)OP(C)(C)=O)CC
Constiuent 3h) C(CCCC)(CCCP(=O)(ONCCCCCCCC=CCCCCCCC)OP(C)(C)=O)CC
Constituent 3i) C(CCCC)(CCCP(=O)(ONCCCCCCCCCCCCCCCCCC)OP(C)(C)=O)CC
Constituent 3j) C(=CCCCCCCCCNOP(=O)(CCCC(CCCC)CC)OP(C)(C)=O)CCCCCCCC
Constituent 3k) C(CCCCC)(CCP(C)(=O)OP(=O)(CCCC(CCCC)CC)ONCCCCCCCCCCCCCC)CC
Constituent 3l) C(CCCCC)(CCP(C)(=O)OP(=O)(CCCC(CCCC)CC)ONCCCCCCCCCCCCCCCC)CC
Constituent 3m) C(CCCCC)(CCP(C)(=O)OP(=O)(CCCC(CCCC)CC)ONCCCCCCCC=CCCCCCCC)CC
Constituent 3n) C(CCCCC)(CCP(C)(=O)OP(=O)(CCCC(CCCC)CC)ONCCCCCCCCCCCCCCCCCC)CC
Constituent 3o) C(CCCCC)(CCP(C)(=O)OP(=O)(CCCC(CCCC)CC)ONCCCCCCCCC=CCCCCCCCC)CC
Constituent 3p) C(CCCCC)(CCP(=O)(CCC(CCCC)CC)OP(=O)(CCCC(CCCC)CC)ONCCCCCCCCCCCCCC)CC
Constituent 3q) C(CCCCC)(CCP(=O)(CCC(CCCC)CC)OP(=O)(CCCC(CCCC)CC)ONCCCCCCCCCCCCCCCC)CC
Constituent 3r) C(CCCCC)(CCP(=O)(CCC(CCCC)CC)OP(=O)(CCCC(CCCC)CC)ONCCCCCCCC=CCCCCCCC)CC
Constituent 3s) C(CCCCC)(CCP(=O)(CCC(CCCC)CC)OP(=O)(CCCC(CCCC)CC)ONCCCCCCCCCCCCCCCCCC)CC
Constituent 3t) C(=CCCCCCCCCNOP(=O)(CCCC(CCCC)CC)OP(=O)(CCC(CCCCC)CC)CCC(CCCC)CC)CCCCCCCC
Constituent 3u) C(CCCCC)(CCP(=O)(CCC(CCCC)CC)OP(C)(=O)ONCCCCCCCCCCCCCC)CC
Constituent 3v) C(CCCCC)(CCP(=O)(CCC(CCCC)CC)OP(C)(=O)ONCCCCCCCCCCCCCCCC)CC
Constituent 3w) C(=CCCCCCCCC)CCCCCCNOP(C)(=O)OP(=O)(CCC(CCCCC)CC)CCC(CCCC)CC
Constituent 3x) C(CCCCC)(CCP(=O)(CCC(CCCC)CC)OP(C)(=O)ONCCCCCCCCCCCCCCCCCC)CC
Constituent 3y) C(=CCCCCCCCCNOP(C)(=O)OP(=O)(CCC(CCCCC)CC)CCC(CCCC)CC)CCCCCCCC
Constituent 3z) C(CCCCC)(CCP(C)(=O)OP(C)(=O)ONCCCCCCCCCCCCCC)CC
Constituent 3a-a) C(CCCCC)(CCP(C)(=O)OP(C)(=O)ONCCCCCCCCCCCCCCCC)CC
Constituent 3a-b) C(=CCCCCCCCCNOP(C)(=O)OP(C)(=O)CCC(CCCCC)CC)CCCCCC
Constituent 3a-c) C(CCCCC)(CCP(C)(=O)OP(C)(=O)ONCCCCCCCCCCCCCCCCCC)CC
Constituent 4a-d) C(=CCCCCCCCCNOP(C)(=O)OP(C)(=O)CCC(CCCCC)CC)CCCCCCCC
Radiolabelling:
no
Remarks:
N/A - in silico assessment
Details on sampling:
N/A - in silico assessment
Details on preparation of test solutions, spiked fish food or sediment:
N/A - in silico assessment
Details on test organisms:
N/A - in silico assessment
Hardness:
N/A - in silico assessment
Test temperature:
N/A - in silico assessment
pH:
N/A - in silico assessment
Dissolved oxygen:
N/A - in silico assessment
TOC:
N/A - in silico assessment
Salinity:
N/A - in silico assessment
Conductivity:
N/A - in silico assessment
Key result
Type:
BCF
Value:
>= 3.16 - <= 1 754 L/kg
Details on kinetic parameters:
N/A - in silico assessment
Metabolites:
N/A - in silico assessment
Results with reference substance (positive control):
N/A - in silico assessment

Table 2       Log Kow and BCF output values for each constituent of the test item

Constituent Number

Constituent Name (IUPAC)

SMILES Notation

Molecular Weight

Typical Concentration (% w/w)*

Log Kow:

KOWWIN

Below Log Kow = 4.0 cut-off (yes/no)

BCF prediction: BCFBAF

L/kg wet-wt

1a

Saturated alkyl C14 ammonium 2etylhexyl dihydrogen phosphate

C(CCCC)(CC)COP(=O)(O)ONCCCCCCCCCCCCCC

421.61

25-40

7.59

No

257.8

1b

Saturated alkyl C16 ammonium 2etylhexyl dihydrogen phosphate

C(CCCC)(CC)COP(=O)(O)ONCCCCCCCCCCCCCCCC

449.66

25-40

8.58

No

85.11

1c

Unsaturated alkyl C16 ammonium 2etylhexyl dihydrogen phosphate

C(CCCC)(CC)COP(=O)(O)ONCCCCCCCC=CCCCCCCC

447.64

25-40

8.36

No

108.5

1d

Saturated alkyl C18 ammonium 2etylhexyl dihydrogen phosphate

C(CCCC)(CC)COP(=O)(O)ONCCCCCCCCCCCCCCCCCC

477.71

25-40

9.56

No

28.1

1e

Unsaturated alkyl C18 ammonium 2etylhexyl dihydrogen phosphate

C(CCCC)(CC)COP(=O)(O)ONCCCCCCCCC=CCCCCCCCC

475.70

25-40

9.34

No

35.81

2a

Saturated alkyl C14 ammonium 2etylhexyl dihydrogen phosphate

C(CCCC)(CC)COP(=O)(OCC(CCCC)CC)ONCCCCCCCCCCCCCC

533.82

55-70

11.01

No

5.44

2b

Saturated alkyl C16 ammonium bis(2ethylhexyl) hydrogen phosphate

C(CCCC)(CC)COP(=O)(OCC(CCCC)CC)ONCCCCCCCCCCCCCCCC

561.88

55-70

12.00

No

3.16

2c

Unsaturated alkyl C16 ammonium bis(2ethylhexyl) hydrogen phosphate

C(CCCC)(CC)COP(=O)(OCC(CCCC)CC)ONCCCCCCCC=CCCCCCCC

559.86

55-70

11.78

No

3.16

2d

Saturated alkyl C18 ammonium bis(2ethylhexyl) hydrogen phosphate

C(CCCC)(CC)COP(=O)(OCC(CCCC)CC)ONCCCCCCCCCCCCCCCCCC

589.93

55-70

12.98

No

3.16

2e

Unsaturated alkyl C18 ammonium bis(2ethylhexyl) hydrogen phosphate

C(CCCC)(CC)COP(=O)(OCC(CCCC)CC)ONCCCCCCCCC=CCCCCCCCC

587.92

55-70

12.76

No

3.16

3a

Saturated alkyl C14 ammonium 2ethylhexyl diphosphate (Combination 1)

C(CCCCCCCCCCCCC)NOP(C)(=O)OP(C)(C)=O

383.45

0-10

2.89

Yes

37.61

3b

Saturated alkyl C16 ammonium 2ethylhexyl diphosphate (Combination 1)

C(CCCCCCCCCCCCCCC)NOP(C)(=O)OP(C)(C)=O

411.51

0-10

3.87

Yes

167.30

3c

Unsaturated alkyl C16 ammonium 2ethylhexyl diphosphate (Combination 1)

C(CCCCCCC=CCCCCCCC)NOP(C)(=O)OP(C)(C)=O

409.49

0-10

3.66

Yes

120.70

3d

Saturated alkyl C18 ammonium 2ethylhexyl diphosphate (Combination 1)

C(CCCCCCCCCCCCCCCCC)NOP(C)(=O)OP(C)(C)=O

439.56

0-10

4.86

No

31.42

3e

Unsaturated alkyl C18 ammonium 2ethylhexyl diphosphate (Combination 1)

C(CCCCCCCC=CCCCCCCCC)NOP(C)(=O)OP(C)(C)=O

437.55

0-10

4.64

No

22.66

3f

Saturated alkyl C14 ammonium 2ethylhexyl diphosphate (Combination 2)

C(CCCC)(CCCP(=O)(ONCCCCCCCCCCCCCC)OP(C)(C)=O)CC

509.70

0-10

7.24

No

2574

3g

Saturated alkyl C16 ammonium 2ethylhexyl diphosphate (Combination 2)

C(CCCC)(CCCP(=O)(ONCCCCCCCCCCCCCCCC)OP(C)(C)=O)CC

537.75

0-10

8.22

No

849.7

3h

Unsaturated alkyl C16 ammonium 2ethylhexyl diphosphate (Combination 2)

C(CCCC)(CCCP(=O)(ONCCCCCCCC=CCCCCCCC)OP(C)(C)=O)CC

535.73

0-10

8.01

No

1083

3i

Saturated alkyl C18 ammonium 2ethylhexyl diphosphate (Combination 2)

C(CCCC)(CCCP(=O)(ONCCCCCCCCCCCCCCCCCC)OP(C)(C)=O)CC

565.80

0-10

9.20

No

280.5

3j

Unsaturated alkyl C18 ammonium 2ethylhexyl diphosphate (Combination 2)

C(=CCCCCCCCCNOP(=O)(CCCC(CCCC)CC)OP(C)(C)=O)CCCCCCCC

563.79

0-10

8.99

No

357.50

3k

Saturated alkyl C14 ammonium 2ethylhexyl diphosphate (Combination 3)

C(CCCCC)(CCP(C)(=O)OP(=O)(CCCC(CCCC)CC)ONCCCCCCCCCCCCCC)CC

635.94

0-10

11.59

No

19.09

3l

Saturated alkyl C16 ammonium 2ethylhexyl diphosphate (Combination 3)

C(CCCCC)(CCP(C)(=O)OP(=O)(CCCC(CCCC)CC)ONCCCCCCCCCCCCCCCC)CC

663.99

0-10

12.57

No

24.89

3m

Unsaturated alkyl C16 ammonium 2ethylhexyl diphosphate (Combination 3)

C(CCCCC)(CCP(C)(=O)OP(=O)(CCCC(CCCC)CC)ONCCCCCCCC=CCCCCCCC)CC

661.98

0-10

12.35

No

31.72

3n

Saturated alkyl C18 ammonium 2ethylhexyl diphosphate (Combination 3)

C(CCCCC)(CCP(C)(=O)OP(=O)(CCCC(CCCC)CC)ONCCCCCCCCCCCCCCCCCC)CC

692.05

0-10

13.55

No

8.22

3o

Unsaturated alkyl C18 ammonium 2ethylhexyl diphosphate (Combination 3)

C(CCCCC)(CCP(C)(=O)OP(=O)(CCCC(CCCC)CC)ONCCCCCCCCC=CCCCCCCCC)CC

690.03

0-10

13.33

No

10.47

3p

Saturated alkyl C14 ammonium 2ethylhexyl diphosphate (Combination 4)

C(CCCCC)(CCP(=O)(CCC(CCCC)CC)OP(=O)(CCCC(CCCC)CC)ONCCCCCCCCCCCCCC)CC

748.16

0-10

15.44

No

3.16

3q

Saturated alkyl C16 ammonium 2ethylhexyl diphosphate (Combination 4)

C(CCCCC)(CCP(=O)(CCC(CCCC)CC)OP(=O)(CCCC(CCCC)CC)ONCCCCCCCCCCCCCCCC)CC

776.21

0-10

16.42

No

3.16

3r

Unsaturated alkyl C16 ammonium 2ethylhexyl diphosphate (Combination 4)

C(CCCCC)(CCP(=O)(CCC(CCCC)CC)OP(=O)(CCCC(CCCC)CC)ONCCCCCCCC=CCCCCCCC)CC

774.20

0-10

16.21

No

3.16

3s

Saturated alkyl C18 ammonium 2ethylhexyl diphosphate (Combination 4)

C(CCCCC)(CCP(=O)(CCC(CCCC)CC)OP(=O)(CCCC(CCCC)CC)ONCCCCCCCCCCCCCCCCCC)CC

804.27

0-10

17.40

No

3.16

3t

Unsaturated alkyl C18 ammonium 2ethylhexyl diphosphate (Combination 4)

C(=CCCCCCCCCNOP(=O)(CCCC(CCCC)CC)OP(=O)(CCC(CCCCC)CC)CCC(CCCC)CC)CCCCCCCC

802.25

0-10

17.19

No

3.16

3u

Saturated alkyl C14 ammonium 2ethylhexyl diphosphate (Combination 5)

C(CCCCC)(CCP(=O)(CCC(CCCC)CC)OP(C)(=O)ONCCCCCCCCCCCCCC)CC

621.91

0-10

11.09

No

33.22

3v

Saturated alkyl C16 ammonium 2ethylhexyl diphosphate (Combination 5)

C(CCCCC)(CCP(=O)(CCC(CCCC)CC)OP(C)(=O)ONCCCCCCCCCCCCCCCC)CC

649.97

0-10

12.08

No

43.32

3w

Unsaturated alkyl C16 ammonium 2ethylhexyl diphosphate (Combination 5)

C(=CCCCCCCCC)CCCCCCNOP(C)(=O)OP(=O)(CCC(CCCCC)CC)CCC(CCCC)CC

647.95

0-10

11.86

No

13.98

3x

Saturated alkyl C18 ammonium 2ethylhexyl diphosphate (Combination 5)

C(CCCCC)(CCP(=O)(CCC(CCCC)CC)OP(C)(=O)ONCCCCCCCCCCCCCCCCCC)CC

678.02

0-10

13.06

No

14.3

3y

Unsaturated alkyl C18 ammonium 2ethylhexyl diphosphate (Combination 5)

C(=CCCCCCCCCNOP(C)(=O)OP(=O)(CCC(CCCCC)CC)CCC(CCCC)CC)CCCCCCCC

678.02

0-10

12.84

No

18.23

3z

Saturated alkyl C14 ammonium 2ethylhexyl diphosphate (Combination 6)

C(CCCCC)(CCP(C)(=O)OP(C)(=O)ONCCCCCCCCCCCCCC)CC

509.70

0-10

7.24

No

2754

3a-a

Saturated alkyl C16 ammonium 2ethylhexyl diphosphate (Combination 6)

C(CCCCC)(CCP(C)(=O)OP(C)(=O)ONCCCCCCCCCCCCCCCC)CC

537.75

0-10

8.22

No

849.7

3a-b

Unsaturated alkyl C16 ammonium 2ethylhexyl diphosphate (Combination 6)

C(=CCCCCCCCCNOP(C)(=O)OP(C)(=O)CCC(CCCCC)CC)CCCCCC

535.73

0-10

8.01

No

1083

3a-c

Saturated alkyl C18 ammonium 2ethylhexyl diphosphate (Combination 6)

C(CCCCC)(CCP(C)(=O)OP(C)(=O)ONCCCCCCCCCCCCCCCCCC)CC

565.80

0-10

9.20

No

280.5

3a-d

Unsaturated alkyl C18 ammonium 2ethylhexyl diphosphate (Combination 6)

C(=CCCCCCCCCNOP(C)(=O)OP(C)(=O)CCC(CCCCC)CC)CCCCCCCC

563.79

0-10

8.99

No

357.5

* Note these percentage values represent the amount of constituent present for the entire group i.e. 1a-1d combined accounts for 25-40 % of the substance, 2a-2d combined accounts for 55-70 % of the substance and 3a-3a-d accounts for 0-10 % of the substance. Each constituent will be made of varying proportions of their group.

Italicised text: a component slightly outiwth the training set or validation set (i.e. within 2 Log Kow) of the model, but with a reliable prediction.

Bold text: a component outwith the training set or validation set (i.e. > 2 Log Kowbeyond either data set) of the model, and as such predictions should be used with caution.

Bold and underlined text: indicates a BCF > 500

Validity criteria fulfilled:
not applicable
Remarks:
QSAR derived endpoint
Conclusions:
The QSAR model meets the criteria set out in section 1.3 of Annex XI to REACH and can be considered a reliable endpoint.

The bioconcentration factor of the test item, estimated BCFBAF v3.01, was 3.16 - 2754 L/kg wet-wt., for fish.
Executive summary:

The bioconcentration factor (BCF) of the test item was predicted using the BCFBAF model v3.01. The input for the model were the molecular structure (SMILES notation) and the (Q)SAR derived Log Kow (KOWWIN v1.68).

The QSAR model meets the criteria set out in section 1.3 of Annex XI to REACH and can be considered a reliable endpoint.

The substance is not expected to bioaccumulate (predicted-BCF is significantly less than 2000 for all barring 2 constituents in group 3 which will only account for a fraction of the 1-10 % of the group). Further reference to REACH Regulation (EC) 1907/2006 Annex XIII section 1.1.2 – whilst acknowledging the screening criteria of a log Kow = 4.5 is exceeded for a number of constituents the predictions show the concern for bioaccumulation was not found. The substance constituents do not appear to have the potential to fulfil the bioaccumulative criteria. The constituents are also below the screening criteria cut-off BCF ≥ 500 in many instances as indicated in CLP Regulation (EC) 1272/2008: section 4. Only 6 constituents were above this cut-off. Moreover, these were again all part of group 3, which only constitutes 1-10 % of the entire substance. Of this group, these constituents (within group 3) will only account for a fraction of the 1-10 % as 30 possible constituents will make up this group. Therefore, the fraction of the chemical, and the competition from other bioavailable chemicals, means that impact from these are unlikely.

Description of key information

Bioconcentration factor (BCF) = 3.16 - 2754 L/kg wet-wt., BCFBAF v3.01, K Paul, 2019.

Key value for chemical safety assessment

Additional information

The bioconcentration factor (BCF) of the test item was predicted using the BCFBAF model v3.01. The input for the model were the molecular structure (SMILES notation) and the (Q)SAR derived Log Kow (KOWWIN v1.68).

The QSAR model meets the criteria set out in section 1.3 of Annex XI to REACH and can be considered a reliable endpoint.

The substance is not expected to bioaccumulate (predicted-BCF is significantly less than 2000 for all barring 2 constituents in group 3 which will only account for a fraction of the 1-10 % of the group). Further reference to REACH Regulation (EC) 1907/2006 Annex XIII section 1.1.2 – whilst acknowledging the screening criteria of a log Kow= 4.5 is exceeded for a number of constituents the predictions show the concern for bioaccumulation was not found. The substance constituents do not appear to have the potential to fulfil the bioaccumulative criteria. The constituents are also below the screening criteria cut-off BCF ≥ 500 in many instances as indicated in CLP Regulation (EC) 1272/2008: section 4. Only 6 constituents were above this cut-off. Moreover, these were again all part of group 3, which only constitutes 1-10 % of the entire substance. Of this group, these constituents (within group 3) will only account for a fraction of the 1-10 % as 30 possible constituents will make up this group. Therefore, the fraction of the chemical, and the competition from other bioavailable chemicals, means that impact from these are unlikely.