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EC number: 949-054-5 | CAS number: -
- Life Cycle description
- Uses advised against
- Endpoint summary
- Appearance / physical state / colour
- Melting point / freezing point
- Boiling point
- Density
- Particle size distribution (Granulometry)
- Vapour pressure
- Partition coefficient
- Water solubility
- Solubility in organic solvents / fat solubility
- Surface tension
- Flash point
- Auto flammability
- Flammability
- Explosiveness
- Oxidising properties
- Oxidation reduction potential
- Stability in organic solvents and identity of relevant degradation products
- Storage stability and reactivity towards container material
- Stability: thermal, sunlight, metals
- pH
- Dissociation constant
- Viscosity
- Additional physico-chemical information
- Additional physico-chemical properties of nanomaterials
- Nanomaterial agglomeration / aggregation
- Nanomaterial crystalline phase
- Nanomaterial crystallite and grain size
- Nanomaterial aspect ratio / shape
- Nanomaterial specific surface area
- Nanomaterial Zeta potential
- Nanomaterial surface chemistry
- Nanomaterial dustiness
- Nanomaterial porosity
- Nanomaterial pour density
- Nanomaterial photocatalytic activity
- Nanomaterial radical formation potential
- Nanomaterial catalytic activity
- Endpoint summary
- Stability
- Biodegradation
- Bioaccumulation
- Transport and distribution
- Environmental data
- Additional information on environmental fate and behaviour
- Ecotoxicological Summary
- Aquatic toxicity
- Endpoint summary
- Short-term toxicity to fish
- Long-term toxicity to fish
- Short-term toxicity to aquatic invertebrates
- Long-term toxicity to aquatic invertebrates
- Toxicity to aquatic algae and cyanobacteria
- Toxicity to aquatic plants other than algae
- Toxicity to microorganisms
- Endocrine disrupter testing in aquatic vertebrates – in vivo
- Toxicity to other aquatic organisms
- Sediment toxicity
- Terrestrial toxicity
- Biological effects monitoring
- Biotransformation and kinetics
- Additional ecotoxological information
- Toxicological Summary
- Toxicokinetics, metabolism and distribution
- Acute Toxicity
- Irritation / corrosion
- Sensitisation
- Repeated dose toxicity
- Genetic toxicity
- Carcinogenicity
- Toxicity to reproduction
- Specific investigations
- Exposure related observations in humans
- Toxic effects on livestock and pets
- Additional toxicological data
Bioaccumulation: aquatic / sediment
Administrative data
Link to relevant study record(s)
- 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
- 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
- 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.
Reference
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 2‐etylhexyl dihydrogen phosphate |
C(CCCC)(CC)COP(=O)(O)ONCCCCCCCCCCCCCC |
421.61 |
25-40 |
7.59 |
No |
257.8 |
1b |
Saturated alkyl C16 ammonium 2‐etylhexyl dihydrogen phosphate |
C(CCCC)(CC)COP(=O)(O)ONCCCCCCCCCCCCCCCC |
449.66 |
25-40 |
8.58 |
No |
85.11 |
1c |
Unsaturated alkyl C16 ammonium 2‐etylhexyl dihydrogen phosphate |
C(CCCC)(CC)COP(=O)(O)ONCCCCCCCC=CCCCCCCC |
447.64 |
25-40 |
8.36 |
No |
108.5 |
1d |
Saturated alkyl C18 ammonium 2‐etylhexyl dihydrogen phosphate |
C(CCCC)(CC)COP(=O)(O)ONCCCCCCCCCCCCCCCCCC |
477.71 |
25-40 |
9.56 |
No |
28.1 |
1e |
Unsaturated alkyl C18 ammonium 2‐etylhexyl dihydrogen phosphate |
C(CCCC)(CC)COP(=O)(O)ONCCCCCCCCC=CCCCCCCCC |
475.70 |
25-40 |
9.34 |
No |
35.81 |
2a |
Saturated alkyl C14 ammonium 2‐etylhexyl 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(2‐ethylhexyl) 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(2‐ethylhexyl) 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(2‐ethylhexyl) 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(2‐ethylhexyl) 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 2‐ethylhexyl 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 2‐ethylhexyl 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 2‐ethylhexyl 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 2‐ethylhexyl 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 2‐ethylhexyl 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 2‐ethylhexyl 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 2‐ethylhexyl 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 2‐ethylhexyl 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 2‐ethylhexyl 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 2‐ethylhexyl 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 2‐ethylhexyl 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 2‐ethylhexyl 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 2‐ethylhexyl 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 2‐ethylhexyl 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 2‐ethylhexyl 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 2‐ethylhexyl 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 2‐ethylhexyl 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 2‐ethylhexyl 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 2‐ethylhexyl 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 2‐ethylhexyl 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 2‐ethylhexyl 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 2‐ethylhexyl 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 2‐ethylhexyl 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 2‐ethylhexyl 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 2‐ethylhexyl 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 2‐ethylhexyl 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 2‐ethylhexyl 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 2‐ethylhexyl 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 2‐ethylhexyl 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 2‐ethylhexyl 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
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.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
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