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EC number: 830-217-3 | CAS number: 1393932-71-2
- 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
- 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:
- QSAR prediction from a well-known and acknowledged tool. See below under ''attached background material section' for methodology and QPRF.
- Qualifier:
- according to
- Guideline:
- other: REACH guidance on QSARs: Chapter R.6. QSARs and grouping of chemicals
- Details on estimation of bioconcentration:
- Since the test substance is a UVCB with similar constituents (varying mainly in the number of acrylates TMP backbone as well as adduct formation) BCF values were predicted for the individual constituents followed by the determination of an overall weighted-average value based on mole fractions.
The following equation from BCFBAF v3.02 program of EPISuite v 4.11 was used:
Log BCF = 0.6598 log Kow - 0.333 + Correction - Key result
- Value:
- ca. 1 189 other: L/kg w/w
- Basis:
- other: estimated from regression-based method
- Calculation basis:
- other: calculated based on estimated log Kow for individual components
- Remarks on result:
- other: Log BCF was 2.52
- Validity criteria fulfilled:
- not applicable
- Conclusions:
- Using BCFBAF v.3.01 program of EPISuite, the weighted average BCF for the test substance of 1189 L/kg (log BCF: 2.52)
- Executive summary:
The bioaccumulation factor (BCF) of the test substance was predicted using the BCFBAF v.3.01 program (EPISuite v4.11). Since the test substance is a UVCB with similar constituents (varying mainly in the number of acrylates TMP backbone as well as adduct formation) BCF values were predicted for the individual constituents (>5%) followed by the determination of an overall weighted-average value based on mole fractions. SMILES codes were used as the input parameter. The predicted BCF of the individual constituents ranged from 10.04 to 9303 L/kg (i.e., equivalent to log BCF ranging from 1 to 3.97), leading to a weighted average BCF value of 1189 L/kg (log BCF: 2.52) for the test substance (US EPA, 2018).
Referenceopen allclose all
Results
Constituent (acronyms) | SMILES | Boundary composition (% w/w) | Mole fraction Xi = (mi/Mi)/∑ (mi/Mi) | BCFBAF v3.01 (EPISuite) | log BCF | BCF * xi | log BCF * xi | Domain evaluation |
di-TMPTTA | CCC(COCC(CC)(COC(=O)C=C)COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C | 20-70 | 0.54 | 337.70 | 2.53 | 180.98 | 1.36 | ID (MW and Log Kow) |
dimer di-TMPTA + di-TMPTTA | CCC(COCCC(=O)OCC(CC)(COCC(CC)(COC(=O)C=C)COC(=O)C=C)COC(=O)C=C)(COCC(CC)(COC(=O)C=C)COC(=O)C=C)COC(=O)C=C | 0-15 | 0.08 | 9303.00 | 3.97 | 738.45 | 0.32 | ID (MW and Log Kow) |
di-TMPTA | CCC(CO)(COCC(CC)(COC(=O)C=C)COC(=O)C=C)COC(=O)C=C | 2-40 | 0.14 | 42.77 | 1.63 | 6.03 | 0.23 | ID (MW and Log Kow) |
di-TMPTTA + AA | CCC(COCC(CC)(COC(=O)C=C)COC(=O)C=C)(COC(=O)CCOC(=O)C=C)COC(=O)C=C | 0-15 | 0.11 | 354.40 | 2.55 | 38.26 | 0.28 | ID (MW and Log Kow) |
dimer di-TMPTA + di-TMPTA | CCC(CO)(COCC(CC)(COC(=O)C=C)COC(=O)C=C)COC(=O)CCOCC(CC)(COCC(CC)(COC(=O)C=C)COC(=O)C=C)COC(=O)C=C | 0-12 | 0.04 | 3958.00 | 3.60 | 139.49 | 0.13 | ID (MW and Log Kow) |
dimer di-TMPTA + di-TMPTTA + AA | CCC(COCCC(=O)OCC(CC)(COCC(CC)(COC(=O)CCOC(=O)C=C)COC(=O)C=C)COC(=O)C=C)(COCC(CC)(COC(=O)C=C)COC(=O)C=C)COC(=O)C=C | 0-10 | 0.03 | 2273.00 | 3.36 | 69.41 | 0.10 | ID (MW and Log Kow) |
Trimer AA | CCC(COCCC(=O)OCC(CC)(COCC(CC)(COCCC(=O)OCC(CC)(COCC(CC)(COC(=O)C=C)COC(=O)C=C)COC(=O)C=C)COC(=O)C=C)COC(=O)C=C)(COCC(CC)(COC(=O)C=C)COC(=O)C=C)COC(=O)C=C | 0-10 | 0.02 | 81.63 | 1.91 | 1.84 | 0.04 | OD - MW and ID - Log Kow |
di-TMPDA | CCC(CO)(COCC(CC)(CO)COC(=O)C=C)COC(=O)C=C | 0-14 | 0.03 | 10.04 | 1.00 | 0.33 | 0.03 | ID (MW and Log Kow) |
dimer di-TMPTA + di-TMPDA | CCC(CO)(COCC(CC)(COCCC(=O)OCC(CC)(COCC(CC)(CO)COC(=O)C=C)COC(=O)C=C)COC(=O)C=C)COC(=O)C=C | 0-10 | 0.02 | 929.30 | 2.97 | 14.02 | 0.04 | ID (MW and Log Kow) |
Weighted average (WA) | 1189 | 2.52 |
BCF | |||
SMILES : CCC(COCC(CC)(COC(=O)C=C)COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C | |||
CHEM : | |||
MOL FOR: C24 H34 O9 | Domain | ||
MOL WT : 466.53 | ID | 68.08 | 959.17 |
--------------------------------- BCFBAF v3.01 -------------------------------- | |||
Summary Results: | |||
Log BCF (regression-based estimate): 2.53 (BCF = 338 L/kg wet-wt) | |||
Biotransformation Half-Life (days) : 0.000641 (normalized to 10 g fish) | |||
Log BAF (Arnot-Gobas upper trophic): 1.10 (BAF = 12.6 L/kg wet-wt) | |||
============================= | |||
BCF (Bioconcentration Factor): | |||
============================= | |||
Log Kow (estimated) : 4.34 | ID | -1.37 | 11.26 |
Log Kow (experimental): not available from database | |||
Log Kow used by BCF estimates: 4.34 | |||
Equation Used to Make BCF estimate: | |||
Log BCF = 0.6598 log Kow - 0.333 + Correction | |||
Correction(s): Value | |||
No Applicable Correction Factors | |||
Estimated Log BCF = 2.529 (BCF = 337.7 L/kg wet-wt) | |||
=========================================================== | |||
Whole Body Primary Biotransformation Rate Estimate for Fish: | |||
=========================================================== | |||
------+-----+--------------------------------------------+---------+--------- | |||
TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE | |||
------+-----+--------------------------------------------+---------+--------- | |||
Frag | 4 | Ester [-C(=O)-O-C] | -0.7605 | -3.0421 | |||
Frag | 2 | Carbon with 4 single bonds & no hydrogens | -0.2984 | -0.5969 | |||
Frag | 1 | Aliphatic ether [C-O-C] | -0.0232 | -0.0232 | |||
Frag | 2 | Methyl [-CH3] | 0.2451 | 0.4902 | |||
Frag | 8 | -CH2- [linear] | 0.0242 | 0.1935 | |||
Frag | 12 | -C=CH [alkenyl hydrogen] | 0.0988 | 1.1862 | |||
Frag | 12 | -C=CH [alkenyl hydrogen] | 0.0000 | 0.0000 | |||
L Kow| * | Log Kow = 4.34 (KowWin estimate) | 0.3073 | 1.3329 | |||
MolWt| * | Molecular Weight Parameter | | -1.1963 | |||
Const| * | Equation Constant | | -1.5371 | |||
============+============================================+=========+========= | |||
RESULT | LOG Bio Half-Life (days) | | -3.1928 | |||
RESULT | Bio Half-Life (days) | |0.0006415 | |||
NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C | | |||
============+============================================+=========+========= | |||
Biotransformation Rate Constant: | |||
kM (Rate Constant): 25 /day (10 gram fish) ** | |||
kM (Rate Constant): 14.06 /day (100 gram fish) ** | |||
kM (Rate Constant): 7.906 /day (1 kg fish) ** | |||
kM (Rate Constant): 4.446 /day (10 kg fish) ** | |||
** Predicted value exceeds theoretical whole body maximum value. | |||
kM (Rate Constant) of 25 /day is recommended/applied for 10 g fish | |||
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates): | |||
Estimated Log BCF (upper trophic) = 1.100 (BCF = 12.59 L/kg wet-wt) | |||
Estimated Log BAF (upper trophic) = 1.100 (BAF = 12.59 L/kg wet-wt) | |||
Estimated Log BCF (mid trophic) = 1.228 (BCF = 16.91 L/kg wet-wt) | |||
Estimated Log BAF (mid trophic) = 1.228 (BAF = 16.91 L/kg wet-wt) | |||
Estimated Log BCF (lower trophic) = 1.267 (BCF = 18.5 L/kg wet-wt) | |||
Estimated Log BAF (lower trophic) = 1.272 (BAF = 18.69 L/kg wet-wt) | |||
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero): | |||
Estimated Log BCF (upper trophic) = 3.334 (BCF = 2160 L/kg wet-wt) | |||
Estimated Log BAF (upper trophic) = 3.911 (BAF = 8144 L/kg wet-wt) | |||
SMILES : CCC(COCCC(=O)OCC(CC)(COCC(CC)(COC(=O)C=C)COC(=O)C=C)COC(=O)C=C)(COCC( | |||
CC)(COC(=O)C=C)COC(=O)C=C)COC(=O)C=C | |||
CHEM : | |||
MOL FOR: C45 H66 O17 | Domain | ||
MOL WT : 879.02 | ID | 68.08 | 959.17 |
--------------------------------- BCFBAF v3.01 -------------------------------- | |||
Summary Results: | |||
Log BCF (regression-based estimate): 3.97 (BCF = 9.3e+003 L/kg wet-wt) | |||
Biotransformation Half-Life (days) : 1.23e-005 (normalized to 10 g fish) | |||
Log BAF (Arnot-Gobas upper trophic): 0.49 (BAF = 3.07 L/kg wet-wt) | |||
============================= | |||
BCF (Bioconcentration Factor): | |||
============================= | |||
Log Kow (estimated) : 7.32 | ID | -1.37 | 11.26 |
Log Kow (experimental): not available from database | |||
Log Kow used by BCF estimates: 7.32 | |||
Equation Used to Make BCF estimate: | |||
Log BCF = -0.49 log Kow + 7.554 + Correction | |||
Correction(s): Value | |||
No Applicable Correction Factors | |||
Estimated Log BCF = 3.969 (BCF = 9303 L/kg wet-wt) | |||
=========================================================== | |||
Whole Body Primary Biotransformation Rate Estimate for Fish: | |||
=========================================================== | |||
------+-----+--------------------------------------------+---------+--------- | |||
TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE | |||
------+-----+--------------------------------------------+---------+--------- | |||
Frag | 7 | Ester [-C(=O)-O-C] | -0.7605 | -5.3237 | |||
Frag | 4 | Carbon with 4 single bonds & no hydrogens | -0.2984 | -1.1937 | |||
Frag | 2 | Aliphatic ether [C-O-C] | -0.0232 | -0.0465 | |||
Frag | 4 | Methyl [-CH3] | 0.2451 | 0.9804 | |||
Frag | 18 | -CH2- [linear] | 0.0242 | 0.4354 | |||
Frag | 18 | -C=CH [alkenyl hydrogen] | 0.0988 | 1.7793 | |||
Frag | 18 | -C=CH [alkenyl hydrogen] | 0.0000 | 0.0000 | |||
L Kow| * | Log Kow = 7.32 (KowWin estimate) | 0.3073 | 2.2489 | |||
MolWt| * | Molecular Weight Parameter | | -2.2541 | |||
Const| * | Equation Constant | | -1.5371 | |||
============+============================================+=========+========= | |||
RESULT | LOG Bio Half-Life (days) | | -4.9112 | |||
RESULT | Bio Half-Life (days) | |1.227e-005 | |||
NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C | | |||
============+============================================+=========+========= | |||
Biotransformation Rate Constant: | |||
kM (Rate Constant): 25 /day (10 gram fish) ** | |||
kM (Rate Constant): 14.06 /day (100 gram fish) ** | |||
kM (Rate Constant): 7.906 /day (1 kg fish) ** | |||
kM (Rate Constant): 4.446 /day (10 kg fish) ** | |||
** Predicted value exceeds theoretical whole body maximum value. | |||
kM (Rate Constant) of 25 /day is recommended/applied for 10 g fish | |||
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates): | |||
Estimated Log BCF (upper trophic) = 0.486 (BCF = 3.065 L/kg wet-wt) | |||
Estimated Log BAF (upper trophic) = 0.487 (BAF = 3.066 L/kg wet-wt) | |||
Estimated Log BCF (mid trophic) = 0.593 (BCF = 3.916 L/kg wet-wt) | |||
Estimated Log BAF (mid trophic) = 0.671 (BAF = 4.687 L/kg wet-wt) | |||
Estimated Log BCF (lower trophic) = 0.626 (BCF = 4.231 L/kg wet-wt) | |||
Estimated Log BAF (lower trophic) = 1.419 (BAF = 26.24 L/kg wet-wt) | |||
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero): | |||
Estimated Log BCF (upper trophic) = 3.909 (BCF = 8104 L/kg wet-wt) | |||
Estimated Log BAF (upper trophic) = 7.149 (BAF = 1.408e+007 L/kg wet-wt) | |||
SMILES : CCC(CO)(COCC(CC)(COC(=O)C=C)COC(=O)C=C)COC(=O)C=C | |||
CHEM : | |||
MOL FOR: C21 H32 O8 | Domain | ||
MOL WT : 412.48 | ID | 68.08 | 959.17 |
--------------------------------- BCFBAF v3.01 -------------------------------- | |||
Summary Results: | |||
Log BCF (regression-based estimate): 1.63 (BCF = 42.8 L/kg wet-wt) | |||
Biotransformation Half-Life (days) : 0.000852 (normalized to 10 g fish) | |||
Log BAF (Arnot-Gobas upper trophic): 0.64 (BAF = 4.35 L/kg wet-wt) | |||
============================= | |||
BCF (Bioconcentration Factor): | |||
============================= | |||
Log Kow (estimated) : 2.98 | ID | -1.37 | 11.26 |
Log Kow (experimental): not available from database | |||
Log Kow used by BCF estimates: 2.98 | |||
Equation Used to Make BCF estimate: | |||
Log BCF = 0.6598 log Kow - 0.333 + Correction | |||
Correction(s): Value | |||
No Applicable Correction Factors | |||
Estimated Log BCF = 1.631 (BCF = 42.77 L/kg wet-wt) | |||
=========================================================== | |||
Whole Body Primary Biotransformation Rate Estimate for Fish: | |||
=========================================================== | |||
------+-----+--------------------------------------------+---------+--------- | |||
TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE | |||
------+-----+--------------------------------------------+---------+--------- | |||
Frag | 1 | Aliphatic alcohol [-OH] | -0.0616 | -0.0616 | |||
Frag | 3 | Ester [-C(=O)-O-C] | -0.7605 | -2.2816 | |||
Frag | 2 | Carbon with 4 single bonds & no hydrogens | -0.2984 | -0.5969 | |||
Frag | 1 | Aliphatic ether [C-O-C] | -0.0232 | -0.0232 | |||
Frag | 2 | Methyl [-CH3] | 0.2451 | 0.4902 | |||
Frag | 8 | -CH2- [linear] | 0.0242 | 0.1935 | |||
Frag | 9 | -C=CH [alkenyl hydrogen] | 0.0988 | 0.8896 | |||
Frag | 9 | -C=CH [alkenyl hydrogen] | 0.0000 | 0.0000 | |||
L Kow| * | Log Kow = 2.98 (KowWin estimate) | 0.3073 | 0.9149 | |||
MolWt| * | Molecular Weight Parameter | | -1.0577 | |||
Const| * | Equation Constant | | -1.5371 | |||
============+============================================+=========+========= | |||
RESULT | LOG Bio Half-Life (days) | | -3.0698 | |||
RESULT | Bio Half-Life (days) | |0.0008515 | |||
NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C | | |||
============+============================================+=========+========= | |||
Biotransformation Rate Constant: | |||
kM (Rate Constant): 75 /day (10 gram fish) ** | |||
kM (Rate Constant): 42.18 /day (100 gram fish) ** | |||
kM (Rate Constant): 23.72 /day (1 kg fish) ** | |||
kM (Rate Constant): 13.34 /day (10 kg fish) ** | |||
** Predicted value exceeds theoretical whole body maximum value. | |||
kM (Rate Constant) of 75 /day is recommended/applied for 10 g fish | |||
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates): | |||
Estimated Log BCF (upper trophic) = 0.638 (BCF = 4.348 L/kg wet-wt) | |||
Estimated Log BAF (upper trophic) = 0.638 (BAF = 4.348 L/kg wet-wt) | |||
Estimated Log BCF (mid trophic) = 0.740 (BCF = 5.501 L/kg wet-wt) | |||
Estimated Log BAF (mid trophic) = 0.740 (BAF = 5.501 L/kg wet-wt) | |||
Estimated Log BCF (lower trophic) = 0.770 (BCF = 5.886 L/kg wet-wt) | |||
Estimated Log BAF (lower trophic) = 0.770 (BAF = 5.888 L/kg wet-wt) | |||
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero): | |||
Estimated Log BCF (upper trophic) = 2.009 (BCF = 102 L/kg wet-wt) | |||
Estimated Log BAF (upper trophic) = 2.062 (BAF = 115.4 L/kg wet-wt) | |||
SMILES : CCC(COCC(CC)(COC(=O)C=C)COC(=O)C=C)(COC(=O)CCOC(=O)C=C)COC(=O)C=C | |||
CHEM : | |||
MOL FOR: C27 H38 O11 | Domain | ||
MOL WT : 538.60 | ID | 68.08 | 959.17 |
--------------------------------- BCFBAF v3.01 -------------------------------- | |||
Summary Results: | |||
Log BCF (regression-based estimate): 2.55 (BCF = 354 L/kg wet-wt) | |||
Biotransformation Half-Life (days) : 8.32e-005 (normalized to 10 g fish) | |||
Log BAF (Arnot-Gobas upper trophic): 1.10 (BAF = 12.6 L/kg wet-wt) | |||
============================= | |||
BCF (Bioconcentration Factor): | |||
============================= | |||
Log Kow (estimated) : 4.37 | ID | -1.37 | 11.26 |
Log Kow (experimental): not available from database | |||
Log Kow used by BCF estimates: 4.37 | |||
Equation Used to Make BCF estimate: | |||
Log BCF = 0.6598 log Kow - 0.333 + Correction | |||
Correction(s): Value | |||
No Applicable Correction Factors | |||
Estimated Log BCF = 2.549 (BCF = 354.4 L/kg wet-wt) | |||
=========================================================== | |||
Whole Body Primary Biotransformation Rate Estimate for Fish: | |||
=========================================================== | |||
------+-----+--------------------------------------------+---------+--------- | |||
TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE | |||
------+-----+--------------------------------------------+---------+--------- | |||
Frag | 5 | Ester [-C(=O)-O-C] | -0.7605 | -3.8026 | |||
Frag | 2 | Carbon with 4 single bonds & no hydrogens | -0.2984 | -0.5969 | |||
Frag | 1 | Aliphatic ether [C-O-C] | -0.0232 | -0.0232 | |||
Frag | 2 | Methyl [-CH3] | 0.2451 | 0.4902 | |||
Frag | 10 | -CH2- [linear] | 0.0242 | 0.2419 | |||
Frag | 12 | -C=CH [alkenyl hydrogen] | 0.0988 | 1.1862 | |||
Frag | 12 | -C=CH [alkenyl hydrogen] | 0.0000 | 0.0000 | |||
L Kow| * | Log Kow = 4.37 (KowWin estimate) | 0.3073 | 1.3427 | |||
MolWt| * | Molecular Weight Parameter | | -1.3811 | |||
Const| * | Equation Constant | | -1.5371 | |||
============+============================================+=========+========= | |||
RESULT | LOG Bio Half-Life (days) | | -4.0800 | |||
RESULT | Bio Half-Life (days) | |8.317e-005 | |||
NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C | | |||
============+============================================+=========+========= | |||
Biotransformation Rate Constant: | |||
kM (Rate Constant): 25 /day (10 gram fish) ** | |||
kM (Rate Constant): 14.06 /day (100 gram fish) ** | |||
kM (Rate Constant): 7.906 /day (1 kg fish) ** | |||
kM (Rate Constant): 4.446 /day (10 kg fish) ** | |||
** Predicted value exceeds theoretical whole body maximum value. | |||
kM (Rate Constant) of 25 /day is recommended/applied for 10 g fish | |||
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates): | |||
Estimated Log BCF (upper trophic) = 1.100 (BCF = 12.59 L/kg wet-wt) | |||
Estimated Log BAF (upper trophic) = 1.100 (BAF = 12.59 L/kg wet-wt) | |||
Estimated Log BCF (mid trophic) = 1.228 (BCF = 16.92 L/kg wet-wt) | |||
Estimated Log BAF (mid trophic) = 1.229 (BAF = 16.93 L/kg wet-wt) | |||
Estimated Log BCF (lower trophic) = 1.268 (BCF = 18.52 L/kg wet-wt) | |||
Estimated Log BAF (lower trophic) = 1.272 (BAF = 18.72 L/kg wet-wt) | |||
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero): | |||
Estimated Log BCF (upper trophic) = 3.364 (BCF = 2311 L/kg wet-wt) | |||
Estimated Log BAF (upper trophic) = 3.964 (BAF = 9195 L/kg wet-wt) | |||
SMILES : CCC(CO)(COCC(CC)(COC(=O)C=C)COC(=O)C=C)COC(=O)CCOCC(CC)(COCC(CC)(COC( | |||
=O)C=C)COC(=O)C=C)COC(=O)C=C | |||
CHEM : | |||
MOL FOR: C42 H64 O16 | Domain | ||
MOL WT : 824.97 | ID | 68.08 | 959.17 |
--------------------------------- BCFBAF v3.01 -------------------------------- | |||
Summary Results: | |||
Log BCF (regression-based estimate): 3.60 (BCF = 3.96e+003 L/kg wet-wt) | |||
Biotransformation Half-Life (days) : 1.63e-005 (normalized to 10 g fish) | |||
Log BAF (Arnot-Gobas upper trophic): 1.03 (BAF = 10.8 L/kg wet-wt) | |||
============================= | |||
BCF (Bioconcentration Factor): | |||
============================= | |||
Log Kow (estimated) : 5.96 | ID | -1.37 | 11.26 |
Log Kow (experimental): not available from database | |||
Log Kow used by BCF estimates: 5.96 | |||
Equation Used to Make BCF estimate: | |||
Log BCF = 0.6598 log Kow - 0.333 + Correction | |||
Correction(s): Value | |||
No Applicable Correction Factors | |||
Estimated Log BCF = 3.597 (BCF = 3958 L/kg wet-wt) | |||
=========================================================== | |||
Whole Body Primary Biotransformation Rate Estimate for Fish: | |||
=========================================================== | |||
------+-----+--------------------------------------------+---------+--------- | |||
TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE | |||
------+-----+--------------------------------------------+---------+--------- | |||
Frag | 1 | Aliphatic alcohol [-OH] | -0.0616 | -0.0616 | |||
Frag | 6 | Ester [-C(=O)-O-C] | -0.7605 | -4.5632 | |||
Frag | 4 | Carbon with 4 single bonds & no hydrogens | -0.2984 | -1.1937 | |||
Frag | 2 | Aliphatic ether [C-O-C] | -0.0232 | -0.0465 | |||
Frag | 4 | Methyl [-CH3] | 0.2451 | 0.9804 | |||
Frag | 18 | -CH2- [linear] | 0.0242 | 0.4354 | |||
Frag | 15 | -C=CH [alkenyl hydrogen] | 0.0988 | 1.4827 | |||
Frag | 15 | -C=CH [alkenyl hydrogen] | 0.0000 | 0.0000 | |||
L Kow| * | Log Kow = 5.96 (KowWin estimate) | 0.3073 | 1.8308 | |||
MolWt| * | Molecular Weight Parameter | | -2.1155 | |||
Const| * | Equation Constant | | -1.5371 | |||
============+============================================+=========+========= | |||
RESULT | LOG Bio Half-Life (days) | | -4.7881 | |||
RESULT | Bio Half-Life (days) | |1.629e-005 | |||
NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C | | |||
============+============================================+=========+========= | |||
Biotransformation Rate Constant: | |||
kM (Rate Constant): 25 /day (10 gram fish) ** | |||
kM (Rate Constant): 14.06 /day (100 gram fish) ** | |||
kM (Rate Constant): 7.906 /day (1 kg fish) ** | |||
kM (Rate Constant): 4.446 /day (10 kg fish) ** | |||
** Predicted value exceeds theoretical whole body maximum value. | |||
kM (Rate Constant) of 25 /day is recommended/applied for 10 g fish | |||
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates): | |||
Estimated Log BCF (upper trophic) = 1.034 (BCF = 10.82 L/kg wet-wt) | |||
Estimated Log BAF (upper trophic) = 1.034 (BAF = 10.82 L/kg wet-wt) | |||
Estimated Log BCF (mid trophic) = 1.163 (BCF = 14.57 L/kg wet-wt) | |||
Estimated Log BAF (mid trophic) = 1.170 (BAF = 14.8 L/kg wet-wt) | |||
Estimated Log BCF (lower trophic) = 1.203 (BCF = 15.98 L/kg wet-wt) | |||
Estimated Log BAF (lower trophic) = 1.352 (BAF = 22.5 L/kg wet-wt) | |||
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero): | |||
Estimated Log BCF (upper trophic) = 4.315 (BCF = 2.064e+004 L/kg wet-wt) | |||
Estimated Log BAF (upper trophic) = 6.370 (BAF = 2.343e+006 L/kg wet-wt) | |||
SMILES : CCC(COCCC(=O)OCC(CC)(COCC(CC)(COC(=O)CCOC(=O)C=C)COC(=O)C=C)COC(=O)C= | |||
C)(COCC(CC)(COC(=O)C=C)COC(=O)C=C)COC(=O)C=C | |||
CHEM : | |||
MOL FOR: C48 H70 O19 | Domain | ||
MOL WT : 951.08 | ID | 68.08 | 959.17 |
--------------------------------- BCFBAF v3.01 -------------------------------- | |||
Summary Results: | |||
Log BCF (regression-based estimate): 3.36 (BCF = 2.27e+003 L/kg wet-wt) | |||
Biotransformation Half-Life (days) : 1.59e-006 (normalized to 10 g fish) | |||
Log BAF (Arnot-Gobas upper trophic): 0.47 (BAF = 2.94 L/kg wet-wt) | |||
============================= | |||
BCF (Bioconcentration Factor): | |||
============================= | |||
Log Kow (estimated) : 7.35 | ID | -1.37 | 11.26 |
Log Kow (experimental): not available from database | |||
Log Kow used by BCF estimates: 7.35 | |||
Equation Used to Make BCF estimate: | |||
Log BCF = -0.49 log Kow + 7.554 + Correction | |||
Correction(s): Value | |||
Alkyl chains (8+ -CH2- groups) -0.596 | |||
Estimated Log BCF = 3.357 (BCF = 2273 L/kg wet-wt) | |||
=========================================================== | |||
Whole Body Primary Biotransformation Rate Estimate for Fish: | |||
=========================================================== | |||
------+-----+--------------------------------------------+---------+--------- | |||
TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE | |||
------+-----+--------------------------------------------+---------+--------- | |||
Frag | 8 | Ester [-C(=O)-O-C] | -0.7605 | -6.0842 | |||
Frag | 4 | Carbon with 4 single bonds & no hydrogens | -0.2984 | -1.1937 | |||
Frag | 2 | Aliphatic ether [C-O-C] | -0.0232 | -0.0465 | |||
Frag | 4 | Methyl [-CH3] | 0.2451 | 0.9804 | |||
Frag | 20 | -CH2- [linear] | 0.0242 | 0.4837 | |||
Frag | 18 | -C=CH [alkenyl hydrogen] | 0.0988 | 1.7793 | |||
Frag | 18 | -C=CH [alkenyl hydrogen] | 0.0000 | 0.0000 | |||
L Kow| * | Log Kow = 7.35 (KowWin estimate) | 0.3073 | 2.2586 | |||
MolWt| * | Molecular Weight Parameter | | -2.4389 | |||
Const| * | Equation Constant | | -1.5371 | |||
============+============================================+=========+========= | |||
RESULT | LOG Bio Half-Life (days) | | -5.7984 | |||
RESULT | Bio Half-Life (days) | |1.591e-006 | |||
NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C | | |||
============+============================================+=========+========= | |||
Biotransformation Rate Constant: | |||
kM (Rate Constant): 25 /day (10 gram fish) ** | |||
kM (Rate Constant): 14.06 /day (100 gram fish) ** | |||
kM (Rate Constant): 7.906 /day (1 kg fish) ** | |||
kM (Rate Constant): 4.446 /day (10 kg fish) ** | |||
** Predicted value exceeds theoretical whole body maximum value. | |||
kM (Rate Constant) of 25 /day is recommended/applied for 10 g fish | |||
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates): | |||
Estimated Log BCF (upper trophic) = 0.468 (BCF = 2.939 L/kg wet-wt) | |||
Estimated Log BAF (upper trophic) = 0.468 (BAF = 2.94 L/kg wet-wt) | |||
Estimated Log BCF (mid trophic) = 0.573 (BCF = 3.742 L/kg wet-wt) | |||
Estimated Log BAF (mid trophic) = 0.654 (BAF = 4.503 L/kg wet-wt) | |||
Estimated Log BCF (lower trophic) = 0.606 (BCF = 4.039 L/kg wet-wt) | |||
Estimated Log BAF (lower trophic) = 1.411 (BAF = 25.78 L/kg wet-wt) | |||
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero): | |||
Estimated Log BCF (upper trophic) = 3.891 (BCF = 7788 L/kg wet-wt) | |||
Estimated Log BAF (upper trophic) = 7.152 (BAF = 1.418e+007 L/kg wet-wt) | |||
SMILES : CCC(COCCC(=O)OCC(CC)(COCC(CC)(COCCC(=O)OCC(CC)(COCC(CC)(COC(=O)C=C)CO | |||
C(=O)C=C)COC(=O)C=C)COC(=O)C=C)COC(=O)C=C)(COCC(CC)(COC(=O)C=C)COC(=O | |||
)C=C)COC(=O)C=C | |||
CHEM : | |||
MOL FOR: C66 H98 O25 | Domain | ||
MOL WT : 1291.50 | OD | 68.08 | 959.17 |
--------------------------------- BCFBAF v3.01 -------------------------------- | |||
Summary Results: | |||
Log BCF (regression-based estimate): 1.91 (BCF = 81.6 L/kg wet-wt) | |||
Biotransformation Half-Life (days) : 2.48e-007 (normalized to 10 g fish) | |||
Log BAF (Arnot-Gobas upper trophic): -0.05 (BAF = 0.896 L/kg wet-wt) | |||
============================= | |||
BCF (Bioconcentration Factor): | |||
============================= | |||
Log Kow (estimated) : 10.30 | ID | -1.37 | 11.26 |
Log Kow (experimental): not available from database | |||
Log Kow used by BCF estimates: 10.30 | |||
Equation Used to Make BCF estimate: | |||
Log BCF = -0.49 log Kow + 7.554 + Correction | |||
Correction(s): Value | |||
Alkyl chains (8+ -CH2- groups) -0.596 | |||
Estimated Log BCF = 1.912 (BCF = 81.63 L/kg wet-wt) | |||
=========================================================== | |||
Whole Body Primary Biotransformation Rate Estimate for Fish: | |||
=========================================================== | |||
------+-----+--------------------------------------------+---------+--------- | |||
TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE | |||
------+-----+--------------------------------------------+---------+--------- | |||
Frag | 10 | Ester [-C(=O)-O-C] | -0.7605 | -7.6053 | |||
Frag | 6 | Carbon with 4 single bonds & no hydrogens | -0.2984 | -1.7906 | |||
Frag | 2 | Aliphatic ether [C-O-C] | -0.0232 | -0.0465 | |||
Frag | 6 | Methyl [-CH3] | 0.2451 | 1.4706 | |||
Frag | 28 | -CH2- [linear] | 0.0242 | 0.6772 | |||
Frag | 24 | -C=CH [alkenyl hydrogen] | 0.0988 | 2.3723 | |||
Frag | 24 | -C=CH [alkenyl hydrogen] | 0.0000 | 0.0000 | |||
L Kow| * | Log Kow = 10.30 (KowWin estimate) | 0.3073 | 3.1648 | |||
MolWt| * | Molecular Weight Parameter | | -3.3118 | |||
Const| * | Equation Constant | | -1.5371 | |||
============+============================================+=========+========= | |||
RESULT | LOG Bio Half-Life (days) | | -6.6063 | |||
RESULT | Bio Half-Life (days) | |2.476e-007 | |||
NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C | | |||
============+============================================+=========+========= | |||
Biotransformation Rate Constant: | |||
kM (Rate Constant): 25 /day (10 gram fish) ** | |||
kM (Rate Constant): 14.06 /day (100 gram fish) ** | |||
kM (Rate Constant): 7.906 /day (1 kg fish) ** | |||
kM (Rate Constant): 4.446 /day (10 kg fish) ** | |||
** Predicted value exceeds theoretical whole body maximum value. | |||
kM (Rate Constant) of 25 /day is recommended/applied for 10 g fish | |||
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates): | |||
Estimated Log BCF (upper trophic) = -0.048 (BCF = 0.8958 L/kg wet-wt) | |||
Estimated Log BAF (upper trophic) = -0.048 (BAF = 0.8958 L/kg wet-wt) | |||
Estimated Log BCF (mid trophic) = -0.029 (BCF = 0.9353 L/kg wet-wt) | |||
Estimated Log BAF (mid trophic) = -0.028 (BAF = 0.9382 L/kg wet-wt) | |||
Estimated Log BCF (lower trophic) = -0.025 (BCF = 0.9444 L/kg wet-wt) | |||
Estimated Log BAF (lower trophic) = 0.011 (BAF = 1.027 L/kg wet-wt) | |||
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero): | |||
Estimated Log BCF (upper trophic) = 1.638 (BCF = 43.41 L/kg wet-wt) | |||
Estimated Log BAF (upper trophic) = 5.334 (BAF = 2.157e+005 L/kg wet-wt) | |||
SMILES : CCC(CO)(COCC(CC)(CO)COC(=O)C=C)COC(=O)C=C | |||
CHEM : | |||
MOL FOR: C18 H30 O7 | Domain | ||
MOL WT : 358.44 | ID | 68.08 | 959.17 |
--------------------------------- BCFBAF v3.01 -------------------------------- | |||
Summary Results: | |||
Log BCF (regression-based estimate): 1.00 (BCF = 10 L/kg wet-wt) | |||
Biotransformation Half-Life (days) : 0.00151 (normalized to 10 g fish) | |||
Log BAF (Arnot-Gobas upper trophic): 0.42 (BAF = 2.61 L/kg wet-wt) | |||
============================= | |||
BCF (Bioconcentration Factor): | |||
============================= | |||
Log Kow (estimated) : 2.02 | ID | -1.37 | 11.26 |
Log Kow (experimental): not available from database | |||
Log Kow used by BCF estimates: 2.02 | |||
Equation Used to Make BCF estimate: | |||
Log BCF = 0.6598 log Kow - 0.333 + Correction | |||
Correction(s): Value | |||
No Applicable Correction Factors | |||
Estimated Log BCF = 1.002 (BCF = 10.04 L/kg wet-wt) | |||
=========================================================== | |||
Whole Body Primary Biotransformation Rate Estimate for Fish: | |||
=========================================================== | |||
------+-----+--------------------------------------------+---------+--------- | |||
TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE | |||
------+-----+--------------------------------------------+---------+--------- | |||
Frag | 2 | Aliphatic alcohol [-OH] | -0.0616 | -0.1231 | |||
Frag | 2 | Ester [-C(=O)-O-C] | -0.7605 | -1.5211 | |||
Frag | 2 | Carbon with 4 single bonds & no hydrogens | -0.2984 | -0.5969 | |||
Frag | 1 | Aliphatic ether [C-O-C] | -0.0232 | -0.0232 | |||
Frag | 2 | Methyl [-CH3] | 0.2451 | 0.4902 | |||
Frag | 8 | -CH2- [linear] | 0.0242 | 0.1935 | |||
Frag | 6 | -C=CH [alkenyl hydrogen] | 0.0988 | 0.5931 | |||
Frag | 6 | -C=CH [alkenyl hydrogen] | 0.0000 | 0.0000 | |||
L Kow| * | Log Kow = 2.02 (KowWin estimate) | 0.3073 | 0.6218 | |||
MolWt| * | Molecular Weight Parameter | | -0.9191 | |||
Const| * | Equation Constant | | -1.5371 | |||
============+============================================+=========+========= | |||
RESULT | LOG Bio Half-Life (days) | | -2.8219 | |||
RESULT | Bio Half-Life (days) | |0.001507 | |||
NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C | | |||
============+============================================+=========+========= | |||
Biotransformation Rate Constant: | |||
kM (Rate Constant): 75 /day (10 gram fish) ** | |||
kM (Rate Constant): 42.18 /day (100 gram fish) ** | |||
kM (Rate Constant): 23.72 /day (1 kg fish) ** | |||
kM (Rate Constant): 13.34 /day (10 kg fish) ** | |||
** Predicted value exceeds theoretical whole body maximum value. | |||
kM (Rate Constant) of 75 /day is recommended/applied for 10 g fish | |||
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates): | |||
Estimated Log BCF (upper trophic) = 0.417 (BCF = 2.614 L/kg wet-wt) | |||
Estimated Log BAF (upper trophic) = 0.417 (BAF = 2.614 L/kg wet-wt) | |||
Estimated Log BCF (mid trophic) = 0.469 (BCF = 2.944 L/kg wet-wt) | |||
Estimated Log BAF (mid trophic) = 0.469 (BAF = 2.944 L/kg wet-wt) | |||
Estimated Log BCF (lower trophic) = 0.478 (BCF = 3.008 L/kg wet-wt) | |||
Estimated Log BAF (lower trophic) = 0.478 (BAF = 3.008 L/kg wet-wt) | |||
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero): | |||
Estimated Log BCF (upper trophic) = 1.085 (BCF = 12.17 L/kg wet-wt) | |||
Estimated Log BAF (upper trophic) = 1.096 (BAF = 12.47 L/kg wet-wt) | |||
SMILES : CCC(CO)(COCC(CC)(COCCC(=O)OCC(CC)(COCC(CC)(CO)COC(=O)C=C)COC(=O)C=C)C | |||
OC(=O)C=C)COC(=O)C=C | |||
CHEM : | |||
MOL FOR: C39 H62 O15 | Domain | ||
MOL WT : 770.92 | ID | 68.08 | 959.17 |
--------------------------------- BCFBAF v3.01 -------------------------------- | |||
Summary Results: | |||
Log BCF (regression-based estimate): 2.97 (BCF = 929 L/kg wet-wt) | |||
Biotransformation Half-Life (days) : 2.88e-005 (normalized to 10 g fish) | |||
Log BAF (Arnot-Gobas upper trophic): 1.10 (BAF = 12.5 L/kg wet-wt) | |||
============================= | |||
BCF (Bioconcentration Factor): | |||
============================= | |||
Log Kow (estimated) : 5.00 | ID | -1.37 | 11.26 |
Log Kow (experimental): not available from database | |||
Log Kow used by BCF estimates: 5.00 | |||
Equation Used to Make BCF estimate: | |||
Log BCF = 0.6598 log Kow - 0.333 + Correction | |||
Correction(s): Value | |||
No Applicable Correction Factors | |||
Estimated Log BCF = 2.968 (BCF = 929.3 L/kg wet-wt) | |||
=========================================================== | |||
Whole Body Primary Biotransformation Rate Estimate for Fish: | |||
=========================================================== | |||
------+-----+--------------------------------------------+---------+--------- | |||
TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE | |||
------+-----+--------------------------------------------+---------+--------- | |||
Frag | 2 | Aliphatic alcohol [-OH] | -0.0616 | -0.1231 | |||
Frag | 5 | Ester [-C(=O)-O-C] | -0.7605 | -3.8026 | |||
Frag | 4 | Carbon with 4 single bonds & no hydrogens | -0.2984 | -1.1937 | |||
Frag | 2 | Aliphatic ether [C-O-C] | -0.0232 | -0.0465 | |||
Frag | 4 | Methyl [-CH3] | 0.2451 | 0.9804 | |||
Frag | 18 | -CH2- [linear] | 0.0242 | 0.4354 | |||
Frag | 12 | -C=CH [alkenyl hydrogen] | 0.0988 | 1.1862 | |||
Frag | 12 | -C=CH [alkenyl hydrogen] | 0.0000 | 0.0000 | |||
L Kow| * | Log Kow = 5.00 (KowWin estimate) | 0.3073 | 1.5377 | |||
MolWt| * | Molecular Weight Parameter | | -1.9769 | |||
Const| * | Equation Constant | | -1.5371 | |||
============+============================================+=========+========= | |||
RESULT | LOG Bio Half-Life (days) | | -4.5402 | |||
RESULT | Bio Half-Life (days) | |2.882e-005 | |||
NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C | | |||
============+============================================+=========+========= | |||
Biotransformation Rate Constant: | |||
kM (Rate Constant): 25 /day (10 gram fish) ** | |||
kM (Rate Constant): 14.06 /day (100 gram fish) ** | |||
kM (Rate Constant): 7.906 /day (1 kg fish) ** | |||
kM (Rate Constant): 4.446 /day (10 kg fish) ** | |||
** Predicted value exceeds theoretical whole body maximum value. | |||
kM (Rate Constant) of 25 /day is recommended/applied for 10 g fish | |||
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates): | |||
Estimated Log BCF (upper trophic) = 1.096 (BCF = 12.48 L/kg wet-wt) | |||
Estimated Log BAF (upper trophic) = 1.096 (BAF = 12.48 L/kg wet-wt) | |||
Estimated Log BCF (mid trophic) = 1.226 (BCF = 16.83 L/kg wet-wt) | |||
Estimated Log BAF (mid trophic) = 1.227 (BAF = 16.86 L/kg wet-wt) | |||
Estimated Log BCF (lower trophic) = 1.266 (BCF = 18.46 L/kg wet-wt) | |||
Estimated Log BAF (lower trophic) = 1.286 (BAF = 19.32 L/kg wet-wt) | |||
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero): | |||
Estimated Log BCF (upper trophic) = 3.899 (BCF = 7925 L/kg wet-wt) | |||
Estimated Log BAF (upper trophic) = 5.038 (BAF = 1.092e+005 L/kg wet-wt) |
- Endpoint:
- bioaccumulation in aquatic species: fish
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- 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:
- QSAR prediction from a well-known and acknowledged tool. See below under ''attached background material section' for methodology and QPRF.
- Qualifier:
- according to
- Guideline:
- other: REACH guidance on QSARs: Chapter R.6. QSARs and grouping of chemicals
- Principles of method if other than guideline:
- Since the test substance is a UVCB with similar constituents (varying mainly in the number of acrylates TMP backbone as well as adduct formation), the BCF values were predicted for the individual constituents (present at >5%) followed by the determination of an overall weighted-average value based on mole fractions.
- Details on estimation of bioconcentration:
- Since the test substance is a UVCB with similar constituents (varying mainly in the number of acrylates TMP backbone as well as adduct formation) BCF values were predicted for the individual constituents (>5%) followed by the determination of an overall weighted-average value based on mole fractions.
- Key result
- Type:
- BCF
- Value:
- ca. 5.8 other: L/kg wet-wt
- Basis:
- other: BCF base-line model
- Remarks on result:
- other: log BCF value of 0.76
- Validity criteria fulfilled:
- not applicable
- Conclusions:
- The predicted log BCF of the individual constituents ranged from 0.012 to 0.407, leading to a weighted average log BCF value of 0.76 (i.e., BCF = 5.8 L/Kg wet-wt for the test substance.
- Executive summary:
The bioaccumulation factor (BCF) of the test substance was predicted using the BCF base line model v.03.10 program of LMC. Since the test substance is a UVCB with similar constituents (varying mainly in the number of acrylates TMP backbone as well as adduct formation) log BCF values were predicted for the individual constituents (present at >5%) followed by the determination of an overall weighted-average value using mole fractions. SMILES codes were used as the input parameter. The predicted log BCF of the individual constituents ranged from 0.012 to 0.407, leading to a weighted average log BCF value of 0.76 (i.e., BCF = 5.8 L/Kg wet-wt for the test substance (LMC, 2018); indicative of low bioaccumulation potential. Except the trimers (which exceeded the molecular weight parameter), all other constituents were within the three domain criteria defined in the QSAR model. Therefore, the predictions can be considered to be less accurate or reliable with restrictions.
Results
Constituent (acronyms) | Boundary composition (% w/w) | Mole fraction Xi = (mi/Mi)/∑ (mi/Mi) | CATALOGIC | BCF | log BCF*xi | Domain evaluation |
di-TMPTTA | 20-70 | 0.54 | 0.76 | 5.75 | 4.07E-01 | ID |
dimer di-TMPTA + di-TMPTTA | 0-15 | 0.08 | 0.89 | 7.76 | 7.06E-02 | ID |
di-TMPTA | 2-40 | 0.14 | 0.67 | 4.68 | 9.44E-02 | ID |
di-TMPTTA + AA | 0-15 | 0.11 | 0.78 | 6.03 | 8.42E-02 | ID |
dimer di-TMPTA + di-TMPTA | 0-12 | 0.04 | 0.84 | 6.92 | 2.96E-02 | ID |
dimer di-TMPTA + di-TMPTTA + AA | 0-10 | 0.03 | 0.89 | 7.76 | 2.72E-02 | ID |
Trimer AA | 0-10 | 0.02 | 0.89 | 7.76 | 2.00E-02 | OD for general properties (MW), but ID for WS and log Kow) and for structural and mechanistic |
di-TMPDA | 0-14 | 0.03 | 0.57 | 3.72 | 1.85E-02 | ID |
dimer di-TMPTA + di-TMPDA | 0-10 | 0.02 | 0.78 | 6.03 | 1.18E-02 | ID |
Weighted average (WA) log BCF | 0.76 (BCF = 5.80 L/kg wt/wt) |
For detailed results and domain evaluation, kindly refer the attached QPRF in attached background material section of IUCLID.
Description of key information
Based on the available weight of evidence i.e., experimental log Kow values of the major constituents, predicted BCF values of the constituents (combined with high MW and Dmax values for the out of domain constituents), together with the absence of systemic effects in repeated dose study in mammals, overall indicate a low bioaccumulation potential for the test substance. As a conservative approach, the higher weighted average BCF value from EPISuite has been considered further for risk assessment.
Key value for chemical safety assessment
- BCF (aquatic species):
- 1 189 L/kg ww
Additional information
The test substance is an UVCB with severalconstituents, varying mainly in the number of acrylates attached totrimethylolpropane(TMP) backbone as well as adducts formation.The experimental log Kow values for the major constituents of the test substance were determined to be 4.14 and 3.05 (respectively representing 81% and 10% of total base peak area) and were between -0.10 and 3.8 for the minor constituents (representing together <10% peak area). Based on this information, the test substance cannot be considered B or vB as it is below the log Kow ≤ 4.5 threshold, according to the REACH criteria.
This is further supported by the QSAR based BCF predictions for individual constituents using BCF base-line (LMC) as well as BCFBAF (EPISuite) as well as along with other weight of evidence supporting low uptake potential.
The bioaccumulation factor (BCF) of the test substance was predicted using the BCF base line model v.03.10 program of LMC. Since the test substance is a UVCB with similar constituents (varying mainly in the number of acrylates TMP backbone as well as adduct formation) log BCF values were predicted for the individual constituents (present at >5%) followed by the determination of an overall weighted-average value using mole fractions. SMILES codes were used as the input parameter. The predicted log BCF of the individual constituents ranged from 0.012 to 0.407, leading to a weighted average log BCF value of 0.76 (i.e., BCF = 5.8 L/Kg wet-wt for the test substance (LMC, 2018). Based on the BCF predictions, the test substance can be considered to have a low bioaccumulation potential.
The BCF of the test substance was also predicted using the BCFBAF v.3.01 program (EPI Suite v4.11) using similar approach as described above. The predicted BCF of the individual constituents ranged from 337 to 9303 L/kg (i.e., equivalent to log BCF ranging from 0.5 to 3.97), leading to a weighted average BCF for the test substance of 1189 L/kg (log BCF: 2.52) (US EPA, 2018). Based on the individual BCF predictions, all the constituents except the three dimers (which make up approx. 0-35% of the composition), do not exceed the 2000 L/kg limit criteria. The three dimers however are not expected to pose a bioaccumulation concern due to the below weight of evidence which supports uptake hindrance leading to low penetration:
- Their log Kow predictions are ≥6 (i.e., 5.9-7.35; refer to Annex 5), which are known to have a non-linear and a decreasing relationship with BCF in accordance with ECHA Guidance Chapter R.7c
- Likely to face hindrance in uptake due to their:
o High molecular weight which is >700 g/Mol (i.e. 824-951 g/Mol)
o Dmax average: >17.4Å (i.e., 23.69-26.61 Å; as per BCF base-line model of LMC software)
o Stearic hindrance due to the bulky structure of the dimers
o Can be expected to have low low absorption potential
- Absence of systemic effects in mammals (rats) up to the highest tested dose of 1000 mg/kg bw/day in a combined repeated dose toxicity study with the reproduction/developmental toxicity screening test.
Further, considering the weighted average predicted BCF value, which is below the 2000 L/kg limit, as set out in Section 1 of Annex XIII to the REACH Regulation, the test substance can be overall considered to have low bioaccumulation potential.
With regard to the domain evaluations for both the QSAR models, most of the constituents meet the respective domain criteria, i.e., log Kow and molecular weight (MW) cut offs as defined in the BCFBAF user guide of EPISuite and general properties (log Kow, WS and MW), structural and mechanistic criteria as defined in the BCF base-line QSAR model. Only, the trimers (forming <15% of composition) due to their higher MW exceed the maximum MW of the training set (1100 g/mol). However, these constituents in general can be expected to have low permeability across membranes, considering their big size, high MW and predicted log Kow >10 (refer to Annex 5), all of which support a low bioaccumulation potential in accordance with the ECHA Guidance Chapter R.11, 2014. Therefore, the QSAR predictions from the two models can be considered to be reliable with low degree of uncertainty.
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