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EC number: 8302173  CAS number: 1393932712
 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 physicochemical information
 Additional physicochemical 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
 Shortterm toxicity to fish
 Longterm toxicity to fish
 Shortterm toxicity to aquatic invertebrates
 Longterm 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 wellknown and acknowledged tool. See below under ''attached background material section' for methodology and QPRF.
 Qualifier:
 according to guideline
 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 followed by the determination of an overall weightedaverage value based on mole fractions. The Arnot Gobas method was used for the BCF predictions in fish, as it takes into consideration mitigating factors e.g., growth dilution and metabolic biotransformations.
 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 weightedaverage value based on mole fractions. The Arnot Gobas method was used for the BCF predictions in fish, as it takes into consideration mitigating factors e.g., growth dilution and metabolic biotransformations.
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. 9.38 other: L/kg w/w
 Basis:
 other: estimated from regressionbased method
 Calculation basis:
 other: calculated based on estimated log Kow for individual components
 Remarks on result:
 other: Log BCF was 0.97
 Validity criteria fulfilled:
 not applicable
 Conclusions:
 Using Arnot Gobas method of BCFBAF v.3.01 program of EPISuite, the upper trophic BCF value for the constituents was predicted to range from 0.9 to 12.59 L/kg, leading to a weighted average BCF value of 9.38 L/kg (log BCF: 0.97).
 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 followed by the determination of an overall weightedaverage value based on mole fractions. SMILES codes were used as the input parameter. Using the Arnot Gobas method,which uses mitigating factors (e.g., growth dilution and metabolic biotransformations), the upper trophic BCF value for the constituents was predicted to range from 0.9 to 12.59 L/kg, leading to a weighted average BCF value of 9.38 L/kg (log BCF: 0.97) for the test substance (US EPA, 2018). Most of the constituents (except the trimers present at <15% of the composition) meet the general and molecular descriptor (log Kow) domain criteria as defined in the BCFBAF user guide of EPISuite. The trimers do not fulfil the domain criteria due to their log Know value exceeding the cutoff of 9 specified for the Arnot Gobas method. However, these constituents in general are expected to have low permeability across membranes due to their big size, high MW and predicted log Kow >10, all of which support a low bioaccumulation potential in accordance with the ECHA Guidance Chapter R.11, 2014.
Referenceopen allclose all
Results
No. 
Constituent (acronyms) 
Boundary composition (% w/w) 
Mole fraction Xi = (mi/Mi)/∑ (mi/Mi) 
BCFBAF v3.01 (EPISuite)  Arnot Gobas method 
BCF * xi 
Domain evaluation 
1 
diTMPTTA 
2070 
0.51 
12.59 
6.39 
ID – general domain (not inorganic or organometallic); ID – molecular descriptors (MW and Log Kow) 
2 
dimer diTMPTA + diTMPTTA 
015 
0.08 
3.065 
0.23 
ID – general domain (not inorganic or organometallic); ID – molecular descriptors (MW and Log Kow) 
3 
diTMPTA 
240 
0.13 
4.35 
0.58 
ID – general domain (not inorganic or organometallic); ID – molecular descriptors (MW and Log Kow) 
4 
diTMPTTA + AA 
015 
0.10 
12.59 
1.29 
ID – general domain (not inorganic or organometallic); ID – molecular descriptors (MW and Log Kow) 
5 
dimer diTMPTA + diTMPTA 
012 
0.03 
10.82 
0.36 
ID – general domain (not inorganic or organometallic); ID – molecular descriptors (MW and Log Kow) 
6 
dimer diTMPTA + diTMPTTA + AA 
010 
0.03 
2.94 
0.08 
ID – general domain (not inorganic or organometallic); ID – molecular descriptors (MW and Log Kow) 
7 
Trimer AA 
010 
0.02 
0.90 
0.02 
ID – general domain (not inorganic or organometallic); OD – molecular descriptors (MW  OD and Log Kow ID) 
8 
diTMPDA 
014 
0.03 
2.61 
0.08 
ID – general domain (not inorganic or organometallic); ID – molecular descriptors (MW and Log Kow) 
9 
dimer diTMPTA + diTMPDA 
010 
0.01 
12.48 
0.18 
ID – general domain (not inorganic or organometallic); ID – molecular descriptors (MW and Log Kow) 
10 
Trimer AA + AA 
05 
0.01 
0.90 
0.01 
ID – general domain (not inorganic or organometallic); OD – molecular descriptors (MW  OD and Log Kow ID) 
11 
diTMPTA + AA 
05 
0.02 
6.04 
0.14 
ID – general domain (not inorganic or organometallic); ID – molecular descriptors (MW and Log Kow) 
12 
diTMPMA 
05 
0.02 
0.98 
0.02 
ID – general domain (not inorganic or organometallic); ID – molecular descriptors (MW and Log Kow) 
Weighted average BCF 
9.38 


Log BCF 
0.97 

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 (regressionbased estimate): 2.53 (BCF = 338 L/kg wetwt)  
Biotransformation HalfLife (days) : 0.000641 (normalized to 10 g fish)  
Log BAF (ArnotGobas upper trophic): 1.10 (BAF = 12.6 L/kg wetwt)  
=============================  
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 wetwt)  
===========================================================  
Whole Body Primary Biotransformation Rate Estimate for Fish:  
===========================================================  
++++  
TYPE  NUM  LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION  COEFF  VALUE  
++++  
Frag  4  Ester [C(=O)OC]  0.7605  3.0421  
Frag  2  Carbon with 4 single bonds & no hydrogens  0.2984  0.5969  
Frag  1  Aliphatic ether [COC]  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 HalfLife (days)   3.1928  
RESULT  Bio HalfLife (days)  0.0006415  
NOTE  Bio HalfLife 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  
ArnotGobas BCF & BAF Methods (including biotransformation rate estimates):  
Estimated Log BCF (upper trophic) = 1.100 (BCF = 12.59 L/kg wetwt)  
Estimated Log BAF (upper trophic) = 1.100 (BAF = 12.59 L/kg wetwt)  
Estimated Log BCF (mid trophic) = 1.228 (BCF = 16.91 L/kg wetwt)  
Estimated Log BAF (mid trophic) = 1.228 (BAF = 16.91 L/kg wetwt)  
Estimated Log BCF (lower trophic) = 1.267 (BCF = 18.5 L/kg wetwt)  
Estimated Log BAF (lower trophic) = 1.272 (BAF = 18.69 L/kg wetwt)  
ArnotGobas BCF & BAF Methods (assuming a biotransformation rate of zero):  
Estimated Log BCF (upper trophic) = 3.334 (BCF = 2160 L/kg wetwt)  
Estimated Log BAF (upper trophic) = 3.911 (BAF = 8144 L/kg wetwt)  
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 (regressionbased estimate): 3.97 (BCF = 9.3e+003 L/kg wetwt)  
Biotransformation HalfLife (days) : 1.23e005 (normalized to 10 g fish)  
Log BAF (ArnotGobas upper trophic): 0.49 (BAF = 3.07 L/kg wetwt)  
=============================  
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 wetwt)  
===========================================================  
Whole Body Primary Biotransformation Rate Estimate for Fish:  
===========================================================  
++++  
TYPE  NUM  LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION  COEFF  VALUE  
++++  
Frag  7  Ester [C(=O)OC]  0.7605  5.3237  
Frag  4  Carbon with 4 single bonds & no hydrogens  0.2984  1.1937  
Frag  2  Aliphatic ether [COC]  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 HalfLife (days)   4.9112  
RESULT  Bio HalfLife (days)  1.227e005  
NOTE  Bio HalfLife 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  
ArnotGobas BCF & BAF Methods (including biotransformation rate estimates):  
Estimated Log BCF (upper trophic) = 0.486 (BCF = 3.065 L/kg wetwt)  
Estimated Log BAF (upper trophic) = 0.487 (BAF = 3.066 L/kg wetwt)  
Estimated Log BCF (mid trophic) = 0.593 (BCF = 3.916 L/kg wetwt)  
Estimated Log BAF (mid trophic) = 0.671 (BAF = 4.687 L/kg wetwt)  
Estimated Log BCF (lower trophic) = 0.626 (BCF = 4.231 L/kg wetwt)  
Estimated Log BAF (lower trophic) = 1.419 (BAF = 26.24 L/kg wetwt)  
ArnotGobas BCF & BAF Methods (assuming a biotransformation rate of zero):  
Estimated Log BCF (upper trophic) = 3.909 (BCF = 8104 L/kg wetwt)  
Estimated Log BAF (upper trophic) = 7.149 (BAF = 1.408e+007 L/kg wetwt)  
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 (regressionbased estimate): 1.63 (BCF = 42.8 L/kg wetwt)  
Biotransformation HalfLife (days) : 0.000852 (normalized to 10 g fish)  
Log BAF (ArnotGobas upper trophic): 0.64 (BAF = 4.35 L/kg wetwt)  
=============================  
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 wetwt)  
===========================================================  
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)OC]  0.7605  2.2816  
Frag  2  Carbon with 4 single bonds & no hydrogens  0.2984  0.5969  
Frag  1  Aliphatic ether [COC]  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 HalfLife (days)   3.0698  
RESULT  Bio HalfLife (days)  0.0008515  
NOTE  Bio HalfLife 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  
ArnotGobas BCF & BAF Methods (including biotransformation rate estimates):  
Estimated Log BCF (upper trophic) = 0.638 (BCF = 4.348 L/kg wetwt)  
Estimated Log BAF (upper trophic) = 0.638 (BAF = 4.348 L/kg wetwt)  
Estimated Log BCF (mid trophic) = 0.740 (BCF = 5.501 L/kg wetwt)  
Estimated Log BAF (mid trophic) = 0.740 (BAF = 5.501 L/kg wetwt)  
Estimated Log BCF (lower trophic) = 0.770 (BCF = 5.886 L/kg wetwt)  
Estimated Log BAF (lower trophic) = 0.770 (BAF = 5.888 L/kg wetwt)  
ArnotGobas BCF & BAF Methods (assuming a biotransformation rate of zero):  
Estimated Log BCF (upper trophic) = 2.009 (BCF = 102 L/kg wetwt)  
Estimated Log BAF (upper trophic) = 2.062 (BAF = 115.4 L/kg wetwt)  
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 (regressionbased estimate): 2.55 (BCF = 354 L/kg wetwt)  
Biotransformation HalfLife (days) : 8.32e005 (normalized to 10 g fish)  
Log BAF (ArnotGobas upper trophic): 1.10 (BAF = 12.6 L/kg wetwt)  
=============================  
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 wetwt)  
===========================================================  
Whole Body Primary Biotransformation Rate Estimate for Fish:  
===========================================================  
++++  
TYPE  NUM  LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION  COEFF  VALUE  
++++  
Frag  5  Ester [C(=O)OC]  0.7605  3.8026  
Frag  2  Carbon with 4 single bonds & no hydrogens  0.2984  0.5969  
Frag  1  Aliphatic ether [COC]  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 HalfLife (days)   4.0800  
RESULT  Bio HalfLife (days)  8.317e005  
NOTE  Bio HalfLife 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  
ArnotGobas BCF & BAF Methods (including biotransformation rate estimates):  
Estimated Log BCF (upper trophic) = 1.100 (BCF = 12.59 L/kg wetwt)  
Estimated Log BAF (upper trophic) = 1.100 (BAF = 12.59 L/kg wetwt)  
Estimated Log BCF (mid trophic) = 1.228 (BCF = 16.92 L/kg wetwt)  
Estimated Log BAF (mid trophic) = 1.229 (BAF = 16.93 L/kg wetwt)  
Estimated Log BCF (lower trophic) = 1.268 (BCF = 18.52 L/kg wetwt)  
Estimated Log BAF (lower trophic) = 1.272 (BAF = 18.72 L/kg wetwt)  
ArnotGobas BCF & BAF Methods (assuming a biotransformation rate of zero):  
Estimated Log BCF (upper trophic) = 3.364 (BCF = 2311 L/kg wetwt)  
Estimated Log BAF (upper trophic) = 3.964 (BAF = 9195 L/kg wetwt)  
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 (regressionbased estimate): 3.60 (BCF = 3.96e+003 L/kg wetwt)  
Biotransformation HalfLife (days) : 1.63e005 (normalized to 10 g fish)  
Log BAF (ArnotGobas upper trophic): 1.03 (BAF = 10.8 L/kg wetwt)  
=============================  
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 wetwt)  
===========================================================  
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)OC]  0.7605  4.5632  
Frag  4  Carbon with 4 single bonds & no hydrogens  0.2984  1.1937  
Frag  2  Aliphatic ether [COC]  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 HalfLife (days)   4.7881  
RESULT  Bio HalfLife (days)  1.629e005  
NOTE  Bio HalfLife 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  
ArnotGobas BCF & BAF Methods (including biotransformation rate estimates):  
Estimated Log BCF (upper trophic) = 1.034 (BCF = 10.82 L/kg wetwt)  
Estimated Log BAF (upper trophic) = 1.034 (BAF = 10.82 L/kg wetwt)  
Estimated Log BCF (mid trophic) = 1.163 (BCF = 14.57 L/kg wetwt)  
Estimated Log BAF (mid trophic) = 1.170 (BAF = 14.8 L/kg wetwt)  
Estimated Log BCF (lower trophic) = 1.203 (BCF = 15.98 L/kg wetwt)  
Estimated Log BAF (lower trophic) = 1.352 (BAF = 22.5 L/kg wetwt)  
ArnotGobas BCF & BAF Methods (assuming a biotransformation rate of zero):  
Estimated Log BCF (upper trophic) = 4.315 (BCF = 2.064e+004 L/kg wetwt)  
Estimated Log BAF (upper trophic) = 6.370 (BAF = 2.343e+006 L/kg wetwt)  
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 (regressionbased estimate): 3.36 (BCF = 2.27e+003 L/kg wetwt)  
Biotransformation HalfLife (days) : 1.59e006 (normalized to 10 g fish)  
Log BAF (ArnotGobas upper trophic): 0.47 (BAF = 2.94 L/kg wetwt)  
=============================  
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 wetwt)  
===========================================================  
Whole Body Primary Biotransformation Rate Estimate for Fish:  
===========================================================  
++++  
TYPE  NUM  LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION  COEFF  VALUE  
++++  
Frag  8  Ester [C(=O)OC]  0.7605  6.0842  
Frag  4  Carbon with 4 single bonds & no hydrogens  0.2984  1.1937  
Frag  2  Aliphatic ether [COC]  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 HalfLife (days)   5.7984  
RESULT  Bio HalfLife (days)  1.591e006  
NOTE  Bio HalfLife 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  
ArnotGobas BCF & BAF Methods (including biotransformation rate estimates):  
Estimated Log BCF (upper trophic) = 0.468 (BCF = 2.939 L/kg wetwt)  
Estimated Log BAF (upper trophic) = 0.468 (BAF = 2.94 L/kg wetwt)  
Estimated Log BCF (mid trophic) = 0.573 (BCF = 3.742 L/kg wetwt)  
Estimated Log BAF (mid trophic) = 0.654 (BAF = 4.503 L/kg wetwt)  
Estimated Log BCF (lower trophic) = 0.606 (BCF = 4.039 L/kg wetwt)  
Estimated Log BAF (lower trophic) = 1.411 (BAF = 25.78 L/kg wetwt)  
ArnotGobas BCF & BAF Methods (assuming a biotransformation rate of zero):  
Estimated Log BCF (upper trophic) = 3.891 (BCF = 7788 L/kg wetwt)  
Estimated Log BAF (upper trophic) = 7.152 (BAF = 1.418e+007 L/kg wetwt)  
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 (regressionbased estimate): 1.91 (BCF = 81.6 L/kg wetwt)  
Biotransformation HalfLife (days) : 2.48e007 (normalized to 10 g fish)  
Log BAF (ArnotGobas upper trophic): 0.05 (BAF = 0.896 L/kg wetwt)  
=============================  
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 wetwt)  
===========================================================  
Whole Body Primary Biotransformation Rate Estimate for Fish:  
===========================================================  
++++  
TYPE  NUM  LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION  COEFF  VALUE  
++++  
Frag  10  Ester [C(=O)OC]  0.7605  7.6053  
Frag  6  Carbon with 4 single bonds & no hydrogens  0.2984  1.7906  
Frag  2  Aliphatic ether [COC]  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 HalfLife (days)   6.6063  
RESULT  Bio HalfLife (days)  2.476e007  
NOTE  Bio HalfLife 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  
ArnotGobas BCF & BAF Methods (including biotransformation rate estimates):  
Estimated Log BCF (upper trophic) = 0.048 (BCF = 0.8958 L/kg wetwt)  
Estimated Log BAF (upper trophic) = 0.048 (BAF = 0.8958 L/kg wetwt)  
Estimated Log BCF (mid trophic) = 0.029 (BCF = 0.9353 L/kg wetwt)  
Estimated Log BAF (mid trophic) = 0.028 (BAF = 0.9382 L/kg wetwt)  
Estimated Log BCF (lower trophic) = 0.025 (BCF = 0.9444 L/kg wetwt)  
Estimated Log BAF (lower trophic) = 0.011 (BAF = 1.027 L/kg wetwt)  
ArnotGobas BCF & BAF Methods (assuming a biotransformation rate of zero):  
Estimated Log BCF (upper trophic) = 1.638 (BCF = 43.41 L/kg wetwt)  
Estimated Log BAF (upper trophic) = 5.334 (BAF = 2.157e+005 L/kg wetwt)  
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 (regressionbased estimate): 1.00 (BCF = 10 L/kg wetwt)  
Biotransformation HalfLife (days) : 0.00151 (normalized to 10 g fish)  
Log BAF (ArnotGobas upper trophic): 0.42 (BAF = 2.61 L/kg wetwt)  
=============================  
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 wetwt)  
===========================================================  
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)OC]  0.7605  1.5211  
Frag  2  Carbon with 4 single bonds & no hydrogens  0.2984  0.5969  
Frag  1  Aliphatic ether [COC]  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 HalfLife (days)   2.8219  
RESULT  Bio HalfLife (days)  0.001507  
NOTE  Bio HalfLife 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  
ArnotGobas BCF & BAF Methods (including biotransformation rate estimates):  
Estimated Log BCF (upper trophic) = 0.417 (BCF = 2.614 L/kg wetwt)  
Estimated Log BAF (upper trophic) = 0.417 (BAF = 2.614 L/kg wetwt)  
Estimated Log BCF (mid trophic) = 0.469 (BCF = 2.944 L/kg wetwt)  
Estimated Log BAF (mid trophic) = 0.469 (BAF = 2.944 L/kg wetwt)  
Estimated Log BCF (lower trophic) = 0.478 (BCF = 3.008 L/kg wetwt)  
Estimated Log BAF (lower trophic) = 0.478 (BAF = 3.008 L/kg wetwt)  
ArnotGobas BCF & BAF Methods (assuming a biotransformation rate of zero):  
Estimated Log BCF (upper trophic) = 1.085 (BCF = 12.17 L/kg wetwt)  
Estimated Log BAF (upper trophic) = 1.096 (BAF = 12.47 L/kg wetwt)  
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 (regressionbased estimate): 2.97 (BCF = 929 L/kg wetwt)  
Biotransformation HalfLife (days) : 2.88e005 (normalized to 10 g fish)  
Log BAF (ArnotGobas upper trophic): 1.10 (BAF = 12.5 L/kg wetwt)  
=============================  
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 wetwt)  
===========================================================  
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)OC]  0.7605  3.8026  
Frag  4  Carbon with 4 single bonds & no hydrogens  0.2984  1.1937  
Frag  2  Aliphatic ether [COC]  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 HalfLife (days)   4.5402  
RESULT  Bio HalfLife (days)  2.882e005  
NOTE  Bio HalfLife 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  
ArnotGobas BCF & BAF Methods (including biotransformation rate estimates):  
Estimated Log BCF (upper trophic) = 1.096 (BCF = 12.48 L/kg wetwt)  
Estimated Log BAF (upper trophic) = 1.096 (BAF = 12.48 L/kg wetwt)  
Estimated Log BCF (mid trophic) = 1.226 (BCF = 16.83 L/kg wetwt)  
Estimated Log BAF (mid trophic) = 1.227 (BAF = 16.86 L/kg wetwt)  
Estimated Log BCF (lower trophic) = 1.266 (BCF = 18.46 L/kg wetwt)  
Estimated Log BAF (lower trophic) = 1.286 (BAF = 19.32 L/kg wetwt)  
ArnotGobas BCF & BAF Methods (assuming a biotransformation rate of zero):  
Estimated Log BCF (upper trophic) = 3.899 (BCF = 7925 L/kg wetwt)  
Estimated Log BAF (upper trophic) = 5.038 (BAF = 1.092e+005 L/kg wetwt) 
 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 wellknown and acknowledged tool. See below under ''attached background material section' for methodology and QPRF.
 Qualifier:
 according to guideline
 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 followed by the determination of an overall weightedaverage 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 followed by the determination of an overall weightedaverage value based on mole fractions.
 Key result
 Type:
 BCF
 Value:
 ca. 6.03 other: L/kg wetwt
 Basis:
 whole body w.w.
 Calculation basis:
 other: BCF baseline model v.5.12
 Remarks on result:
 other: log BCF value of 0.78
 Key result
 Type:
 BCF
 Value:
 ca. 4.07  ca. 7.59 other: L/kg wetwt
 Basis:
 whole body w.w.
 Calculation basis:
 other: BCF baseline model v.5.12
 Remarks on result:
 other: log BCF = 0.61 to 0.88
 Validity criteria fulfilled:
 not applicable
 Conclusions:
 The predicted log BCF of the individual constituents ranged from 0.61 to 0.88, leading to a weighted average log BCF value of 0.78 (i.e., BCF = 6.03 L/Kg wetwt for the test substance.
 Executive summary:
The bioaccumulation factor (BCF) of the test substance was predicted using the BCF base line model v.05.12 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 followed by the determination of an overall weightedaverage value using mole fractions. SMILES codes were used as the input parameter. The predicted log BCF of the individual constituents ranged from 0.61 to 0.88 (BCF = 4.07 to 7.59 L/kg wetwt), leading to a weighted average log BCF value of 0.78 (i.e., BCF = 6.03 L/Kg wetwt for the test substance (LMC, 2022); 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 baseline model v.05.12 (log BCF) 
BCF  log BCF x xi  Domain evaluation 
diTMPTTA  2070  0.51  0.78  6.026  3.96E01  In domain for structure (> 80%), physicochemical properties (MW, WS and log Kow) and mechanistic. 
dimer diTMPTA + diTMPTTA  015  0.08  0.88  7.586  6.62E02  In domain for structure (> 80%), physicochemical properties (MW, WS and log Kow) and mechanistic. 
diTMPTA  240  0.13  0.7  5.012  9.35E02  In domain for structure (> 80%), physicochemical properties (MW, WS and log Kow) and mechanistic. 
diTMPTTA + AA  015  0.10  0.79  6.166  8.08E02  In domain for structure (> 80%), physicochemical properties (MW, WS and log Kow) and mechanistic. 
dimer diTMPTA + diTMPTA  012  0.03  0.86  7.244  2.87E02  In domain for structure (> 80%), physicochemical properties (MW, WS and log Kow) and mechanistic. 
dimer diTMPTA + diTMPTTA + AA  010  0.03  0.88  7.586  2.54E02  In domain for structure (> 80%), physicochemical properties (MW, WS and log Kow) and mechanistic. 
Trimer AA  010  0.02  0.88  7.586  1.87E02  OD for general properties (MW), but ID for WS and log Kow) and for structural and mechanistic (similar assessment as 2018). 
diTMPDA  014  0.03  0.68  4.786  2.09E02  In domain for structure (> 80%), physicochemical properties (MW, WS and log Kow) and mechanistic. 
dimer diTMPTA + diTMPDA  010  0.01  0.84  6.918  1.20E02  In domain for structure (> 80%), physicochemical properties (MW, WS and log Kow) and mechanistic. 
Trimer AA + AA  05  0.01  0.88  7.586  1.06E02  OD for general properties (MW), but ID for WS and log Kow) and for structural and mechanistic (similar assessment as 2018). 
diTMPTA + AA  05  0.02  0.72  5.248  1.63E02  In domain for structure (> 80%), physicochemical properties (MW, WS and log Kow) and mechanistic. 
diTMPMA  05  0.02  0.61  4.074  1.10E02  In domain for structure (> 80%), physicochemical properties (MW, WS and log Kow) and mechanistic. 
Weighted average (WA)  0.78 
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):
 9.38 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 baseline (LMC) and Arnot Gobas model of BCFBAF (EPISuite):
The bioaccumulation factor (BCF) of the test substance was predicted using the BCF base line model v.05.12 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 followed by the determination of an overall weightedaverage value using mole fractions. SMILES codes were used as the input parameter. The predicted log BCF of the individual constituents ranged from 0.61 to 0.88, leading to a weighted average log BCF value of 0.78 (i.e., BCF = 6.03 L/Kg wetwt for the test substance (LMC, 2018). Based on the BCF predictions, the test substance can be considered to have a low bioaccumulation potential.
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 followed by the determination of an overall weightedaverage value based on mole fractions. SMILES codes were used as the input parameter. Using the Arnot Gobas method,which uses mitigating factors (e.g., growth dilution and metabolic biotransformations), the upper trophic BCF value for the constituents was predicted to range from 0.9 to 12.59 L/kg, leading to a weighted average BCF value of 9.38 L/kg (log BCF: 0.97) for the test substance (US EPA, 2018). 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 baseline QSAR model. Only, the trimers (present at <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. Therefore, the QSAR predictions from the two models can be considered to be reliable with low degree of uncertainty.
Overall, 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.
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