Reaction products of acrylic acid with 2,2'-[oxybis(methylene)]bis[2-ethylpropane-1,3-diol]

Bioaccumulation: aquatic / sediment

Link to relevant study record(s)

Reference

Reference 1

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

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 weighted-average 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 weighted-average 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 regression-based method

Calculation basis:

other: calculated based on estimated log Kow for individual components

Remarks on result:

other: Log BCF was 0.97

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	di-TMPTTA	20-70	0.51	12.59	6.39	ID – general domain (not inorganic or organometallic); ID – molecular descriptors (MW and Log Kow)
2	dimer di-TMPTA + di-TMPTTA	0-15	0.08	3.065	0.23	ID – general domain (not inorganic or organometallic); ID – molecular descriptors (MW and Log Kow)
3	di-TMPTA	2-40	0.13	4.35	0.58	ID – general domain (not inorganic or organometallic); ID – molecular descriptors (MW and Log Kow)
4	di-TMPTTA + AA	0-15	0.10	12.59	1.29	ID – general domain (not inorganic or organometallic); ID – molecular descriptors (MW and Log Kow)
5	dimer di-TMPTA + di-TMPTA	0-12	0.03	10.82	0.36	ID – general domain (not inorganic or organometallic); ID – molecular descriptors (MW and Log Kow)
6	dimer di-TMPTA + di-TMPTTA + AA	0-10	0.03	2.94	0.08	ID – general domain (not inorganic or organometallic); ID – molecular descriptors (MW and Log Kow)
7	Trimer AA	0-10	0.02	0.90	0.02	ID – general domain (not inorganic or organometallic); OD – molecular descriptors (MW - OD and Log Kow ID)
8	di-TMPDA	0-14	0.03	2.61	0.08	ID – general domain (not inorganic or organometallic); ID – molecular descriptors (MW and Log Kow)
9	dimer di-TMPTA + di-TMPDA	0-10	0.01	12.48	0.18	ID – general domain (not inorganic or organometallic); ID – molecular descriptors (MW and Log Kow)
10	Trimer AA + AA	0-5	0.01	0.90	0.01	ID – general domain (not inorganic or organometallic); OD – molecular descriptors (MW - OD and Log Kow ID)
11	di-TMPTA + AA	0-5	0.02	6.04	0.14	ID – general domain (not inorganic or organometallic); ID – molecular descriptors (MW and Log Kow)
12	di-TMPMA	0-5	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 (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)

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 weighted-average 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 cut-off 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. 

Reference 2

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

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 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 followed by the determination of an overall weighted-average value based on mole fractions.

Key result

Type:

BCF

Value:

ca. 6.03 other: L/kg wet-wt

Basis:

whole body w.w.

Calculation basis:

other: BCF base-line 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 wet-wt

Basis:

whole body w.w.

Calculation basis:

other: BCF base-line model v.5.12

Remarks on result:

other: log BCF = 0.61 to 0.88

Results

Constituent (acronyms)	Boundary composition (% w/w)	Mole fraction Xi = (mi/Mi)/∑ (mi/Mi)	CATALOGIC BCF base-line model v.05.12 (log BCF)	BCF	log BCF x xi	Domain evaluation
di-TMPTTA	20-70	0.51	0.78	6.026	3.96E-01	In domain for structure (> 80%), physico-chemical properties (MW, WS and log Kow) and mechanistic.
dimer di-TMPTA + di-TMPTTA	0-15	0.08	0.88	7.586	6.62E-02	In domain for structure (> 80%), physico-chemical properties (MW, WS and log Kow) and mechanistic.
di-TMPTA	2-40	0.13	0.7	5.012	9.35E-02	In domain for structure (> 80%), physico-chemical properties (MW, WS and log Kow) and mechanistic.
di-TMPTTA + AA	0-15	0.10	0.79	6.166	8.08E-02	In domain for structure (> 80%), physico-chemical properties (MW, WS and log Kow) and mechanistic.
dimer di-TMPTA + di-TMPTA	0-12	0.03	0.86	7.244	2.87E-02	In domain for structure (> 80%), physico-chemical properties (MW, WS and log Kow) and mechanistic.
dimer di-TMPTA + di-TMPTTA + AA	0-10	0.03	0.88	7.586	2.54E-02	In domain for structure (> 80%), physico-chemical properties (MW, WS and log Kow) and mechanistic.
Trimer AA	0-10	0.02	0.88	7.586	1.87E-02	OD for general properties (MW), but ID for WS and log Kow) and for structural and mechanistic (similar assessment as 2018).
di-TMPDA	0-14	0.03	0.68	4.786	2.09E-02	In domain for structure (> 80%), physico-chemical properties (MW, WS and log Kow) and mechanistic.
dimer di-TMPTA + di-TMPDA	0-10	0.01	0.84	6.918	1.20E-02	In domain for structure (> 80%), physico-chemical properties (MW, WS and log Kow) and mechanistic.
Trimer AA + AA	0-5	0.01	0.88	7.586	1.06E-02	OD for general properties (MW), but ID for WS and log Kow) and for structural and mechanistic (similar assessment as 2018).
di-TMPTA + AA	0-5	0.02	0.72	5.248	1.63E-02	In domain for structure (> 80%), physico-chemical properties (MW, WS and log Kow) and mechanistic.
di-TMPMA	0-5	0.02	0.61	4.074	1.10E-02	In domain for structure (> 80%), physico-chemical 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.

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 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.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 weighted-average value using mole fractions. SMILES codes were used as the input parameter. The predicted log BCF of the individual constituents ranged from 0.61 to 0.88 (BCF = 4.07 to 7.59 L/kg wet-wt), leading to a weighted average log BCF value of 0.78 (i.e., BCF = 6.03 L/Kg wet-wt 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.

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 base-line (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 weighted-average value using mole fractions. SMILES codes were used as the input parameter. The predicted log BCF of the individual constituents ranged from 0.61 to 0.88, leading to a weighted average log BCF value of 0.78 (i.e., BCF = 6.03 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 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 weighted-average 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 base-line 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.