[No public or meaningful name is available]

Bioaccumulation: aquatic / sediment

Link to relevant study record(s)

Reference

Endpoint:

bioaccumulation in aquatic species, other

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, but not (completely) 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 QMRF and QPRFincludig domain evaluation.

Reason / purpose for cross-reference:

reference to other study

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 ‘Mono- and di- C16-18 PSE and C16-18 AE10 PSE’ is a UVCB, the bioaccumulation (BCF) values were estimated for the individual substances representative of the major components. Considering the structures of test substance, the regression-based equations as well as the Arnot-Gobas BAF-BCF methodology were used for the BCF predictions.

Details on estimation of bioconcentration:

Since the test substance is a UVCB, the bioaccumulation (BCF) values were estimated for the individual substances representative of the major components. Considering the structures of test substance, the regression-based equations as well as the Arnot-Gobas BAF-BCF methodology were used for the BCF predictions.

Key result

Type:

other: BCF - regression-based equation

Value:

ca. 3.16 - ca. 1 650 other: L/kg wet-wt

Basis:

whole body w.w.

Remarks on result:

other: Corresponding Log BCF: 0.50 to 3.22

Remarks:

weighted average BCF value of 552.25 L/kg wet-wt

Key result

Type:

other: BCF - Arnot-Gobas BAF-BCF method

Value:

ca. 0.893 - ca. 590.5 other: L/Kg wet wt)

Basis:

whole body w.w.

Remarks on result:

other: Corresponding Log BCF: -0.05 to 2.77

Remarks:

weighted average BCF value of 124.11 L/kg wet-wt

Results:

Table 1: BCF predictions - regression based equation

Chemical names	SMILES	BCF (regression based)	Log BCF (regression based)	BCF (regression based) * Xi	Log BCF (regression based) * Xi	Domain evaluation (regression based)
hexadecyl dihydrogen phosphate	CCCCCCCCCCCCCCCCOP(O)(O)=O	481	2.68	66.13	0.37	ID - MW and Log Kow
octadecyl dihydrogen phosphate	CCCCCCCCCCCCCCCCCCOP(O)(O)=O	1650	3.22	417.37	0.81	ID - MW and Log Kow
hexadecyl-10 dihydrogen ethoxylated phosphate	CCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOP(O)(O)=O	176	2.25	14.63	0.19	ID - MW and Log Kow
Octadecyl-10 dihydrogen ethoxylated phosphate	CCCCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOP(O)(O)=O	33.1	1.52	1.57	0.07	ID - MW and Log Kow
dihexadecyl hydrogen phosphate	CCCCCCCCCCCCCCCCOP(O)(=O)OCCCCCCCCCCCCCCCC	3.162	0.50	0.24	0.04	ID - MW, OD - Log Kow
bis(octadecyloxy)phosphinic acid	CCCCCCCCCCCCCCCCCCOP(O)(=O)OCCCCCCCCCCCCCCCCCC	3.162	0.50	0.43	0.07	ID - MW, OD - Log Kow
(octadecyloxy)(3,6,9,12,15‐pentaoxahentriacontan‐ 31‐yloxy)phosphinic acid	CCCCCCCCCCCCCCCCCCOP(O)(=O)OCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCC	3.16	0.50	0.37	0.06	ID - MW, OD - Log Kow
di-Ceteareth-10 hydrogen phosphate (diester)	CCCCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOP(O)(=O)OCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCC	4.96	0.70	0.14	0.02	OD - MW and Log Kow
hexadecan-1-ol	CCCCCCCCCCCCCCCCO	544.4	2.74	7.56	0.04	ID - MW and Log Kow
octadecan-1-ol	CCCCCCCCCCCCCCCCCCO	1501	3.18	31.14	0.07	ID - MW and Log Kow
C16 ethoxylated alcohol	CCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO	199.4	2.30	11.47	0.13	ID - MW and Log Kow
C18 ethoxylated alcohol	CCCCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO	37.5	1.57	1.21	0.05	ID - MW and Log Kow
				552.25	1.91

Table 2: BCF predictions - Arnot-Gobas methodology

Chemical names	SMILES	BCF (Arnot-Gobas methodology based)	Log BCF (Arnot-Gobas methodology based)	BCF (Arnot-Gobas methodology based)*Xi	Log BCF (Arnot-Gobas methodology based) * Xi	Domain evaluation (Arnot-Gobas methodology based)
hexadecyl dihydrogen phosphate	CCCCCCCCCCCCCCCCOP(O)(O)=O	446.50	2.65	61.38	0.36	ID - MW and Log Kow
octadecyl dihydrogen phosphate	CCCCCCCCCCCCCCCCCCOP(O)(O)=O	162.20	2.21	41.03	0.56	ID - MW and Log Kow
C16 10 ethoxylated 10	CCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOP(O)(O)=O	25.97	1.41	2.16	0.12	ID - MW and Log Kow
C18 10 ethoxylated 10	CCCCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOP(O)(O)=O	49.40	1.69	2.35	0.08	ID - MW and Log Kow
dihexadecyl hydrogen phosphate	CCCCCCCCCCCCCCCCOP(O)(=O)OCCCCCCCCCCCCCCCC	0.90	-0.05	0.07	0.00	ID - MW, OD - Log Kow
bis(octadecyloxy)phosphinic acid	CCCCCCCCCCCCCCCCCCOP(O)(=O)OCCCCCCCCCCCCCCCCCC	0.89	-0.05	0.12	-0.01	ID - MW, OD - Log Kow
(octadecyloxy)(3,6,9,12,15‐pentaoxahentriacontan‐ 31‐yloxy)phosphinic acid	CCCCCCCCCCCCCCCCCCOP(O)(=O)OCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCC	0.90	-0.05	0.10	-0.01	ID - MW, OD - Log Kow
di-Ceteareth-10 hydrogen phosphate (diester)	CCCCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOP(O)(=O)OCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCC	2.31	0.36	0.07	0.01	OD - MW and Log Kow
hexadecan-1-ol	CCCCCCCCCCCCCCCCO	590.50	2.77	8.20	0.04	ID - MW and Log Kow
octadecan-1-ol	CCCCCCCCCCCCCCCCCCO	199.20	2.30	4.13	0.05	ID - MW and Log Kow
Free ethoxylated alcohol	CCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO	37.68	1.58	2.17	0.09	ID - MW and Log Kow
decaoxaoctatetracontan‐1‐	CCCCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO	72.04	1.86	2.33	0.06	ID - MW and Log Kow
				124.11	1.35

ID: in domain, OD – out domain, MW – molecular weight, Log Kow – partition coefficient

Representative structures for each category of constituents has been considered for the QSAR modelling

BCF
SMILES : CCCCCCCCCCCCCCCCOP(O)(O)=O
CHEM  :
MOL FOR: C16 H35 O4 P1	Domain evaluation	MW (Training set)
MOL WT : 322.43	ID	959.17
--------------------------------- BCFBAF v3.01 --------------------------------
Summary Results:
Log BCF (regression-based estimate): 2.68 (BCF = 481 L/kg wet-wt)
Biotransformation Half-Life (days) : 2.1 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 2.93 (BAF = 854 L/kg wet-wt)
=============================
BCF (Bioconcentration Factor):
=============================	Domain evaluation	log Kow (Training set)
Log Kow (estimated) : 6.65	ID	11.26
Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 6.65
Equation Used to Make BCF estimate:
Log BCF = 0.6598 log Kow - 0.333 + Correction
Correction(s):                   Value
Alkyl chains (8+ -CH2- groups) -1.374
Estimated Log BCF = 2.682 (BCF = 481 L/kg wet-wt)
===========================================================
Whole Body Primary Biotransformation Rate Estimate for Fish:
===========================================================
------+-----+--------------------------------------------+---------+---------
TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 1 | Linear C4 terminal chain [CCC-CH3]      | 0.0341 | 0.0341
Frag | 1 | Methyl [-CH3]                           | 0.2451 | 0.2451
Frag | 15 | -CH2- [linear]                          | 0.0242 | 0.3628
L Kow| * | Log Kow =  6.65 (KowWin estimate)       | 0.3073 | 2.0447
MolWt| * | Molecular Weight Parameter               |        | -0.8268
Const| * | Equation Constant                        |        | -1.5371
============+============================================+=========+=========
RESULT  |       LOG Bio Half-Life (days)           |        | 0.3228
RESULT  |           Bio Half-Life (days)           |        |  2.103
NOTE    | Bio Half-Life Normalized to 10 g fish at 15 deg C  |
============+============================================+=========+=========
Biotransformation Rate Constant:
kM (Rate Constant): 0.3296 /day (10 gram fish)
kM (Rate Constant): 0.1854 /day (100 gram fish)
kM (Rate Constant): 0.1042 /day (1 kg fish)
kM (Rate Constant): 0.05862 /day (10 kg fish)
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
Estimated Log BCF (upper trophic) = 2.650 (BCF = 446.5 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 2.932 (BAF = 854.5 L/kg wet-wt)
Estimated Log BCF (mid trophic)  = 2.789 (BCF = 614.5 L/kg wet-wt)
Estimated Log BAF (mid trophic)  = 3.606 (BAF = 4034 L/kg wet-wt)
Estimated Log BCF (lower trophic) = 2.831 (BCF = 677.5 L/kg wet-wt)
Estimated Log BAF (lower trophic) = 4.078 (BAF = 1.196e+004 L/kg wet-wt)
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
Estimated Log BCF (upper trophic) = 4.225 (BCF = 1.677e+004 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 6.936 (BAF = 8.629e+006 L/kg wet-wt)
SMILES : CCCCCCCCCCCCCCCCCCOP(O)(O)=O
CHEM  :
MOL FOR: C18 H39 O4 P1	Domain evaluation	MW (Training set)
MOL WT : 350.48	ID	959.17
--------------------------------- BCFBAF v3.01 --------------------------------
Summary Results:
Log BCF (regression-based estimate): 3.22 (BCF = 1.65e+003 L/kg wet-wt)
Biotransformation Half-Life (days) : 3.99 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 3.43 (BAF = 2.7e+003 L/kg wet-wt)
=============================
BCF (Bioconcentration Factor):
=============================	Domain evaluation	log Kow (Training set)
Log Kow (estimated) : 7.63	ID	11.26
Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 7.63
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 = 3.216 (BCF = 1646 L/kg wet-wt)
===========================================================
Whole Body Primary Biotransformation Rate Estimate for Fish:
===========================================================
------+-----+--------------------------------------------+---------+---------
TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 1 | Linear C4 terminal chain [CCC-CH3]      | 0.0341 | 0.0341
Frag | 1 | Methyl [-CH3]                           | 0.2451 | 0.2451
Frag | 17 | -CH2- [linear]                          | 0.0242 | 0.4112
L Kow| * | Log Kow =  7.63 (KowWin estimate)       | 0.3073 | 2.3465
MolWt| * | Molecular Weight Parameter               |        | -0.8988
Const| * | Equation Constant                        |        | -1.5371
============+============================================+=========+=========
RESULT  |       LOG Bio Half-Life (days)           |        | 0.6011
RESULT  |           Bio Half-Life (days)           |        |  3.991
NOTE    | Bio Half-Life Normalized to 10 g fish at 15 deg C  |
============+============================================+=========+=========
Biotransformation Rate Constant:
kM (Rate Constant): 0.1737 /day (10 gram fish)
kM (Rate Constant): 0.09766 /day (100 gram fish)
kM (Rate Constant): 0.05492 /day (1 kg fish)
kM (Rate Constant): 0.03088 /day (10 kg fish)
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
Estimated Log BCF (upper trophic) = 2.210 (BCF = 162.2 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 3.431 (BAF = 2700 L/kg wet-wt)
Estimated Log BCF (mid trophic)  = 2.349 (BCF = 223.6 L/kg wet-wt)
Estimated Log BAF (mid trophic)  = 4.076 (BAF = 1.192e+004 L/kg wet-wt)
Estimated Log BCF (lower trophic) = 2.392 (BCF = 246.7 L/kg wet-wt)
Estimated Log BAF (lower trophic) = 4.454 (BAF = 2.845e+004 L/kg wet-wt)
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
Estimated Log BCF (upper trophic) = 3.736 (BCF = 5447 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 7.157 (BAF = 1.437e+007 L/kg wet-wt)
SMILES : CCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOP(O)(O)=O
CHEM  :
MOL FOR: C36 H75 O14 P1	Domain evaluation	MW (Training set)
MOL WT : 762.97	ID	959.17
--------------------------------- BCFBAF v3.01 --------------------------------
Summary Results:
Log BCF (regression-based estimate): 2.25 (BCF = 176 L/kg wet-wt)
Biotransformation Half-Life (days) : 0.0612 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 1.41 (BAF = 26 L/kg wet-wt)
=============================
BCF (Bioconcentration Factor):
=============================	Domain evaluation	log Kow (Training set)
Log Kow (estimated) : 3.91	ID	11.26
Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 3.91
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 = 2.246 (BCF = 176.2 L/kg wet-wt)
===========================================================
Whole Body Primary Biotransformation Rate Estimate for Fish:
===========================================================
------+-----+--------------------------------------------+---------+---------
TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 1 | Linear C4 terminal chain [CCC-CH3]      | 0.0341 | 0.0341
Frag | 2 | Aliphatic ether [C-O-C]                 | -0.0232 | -0.0465
Frag | 1 | Methyl [-CH3]                           | 0.2451 | 0.2451
Frag | 35 | -CH2- [linear]                          | 0.0242 | 0.8465
L Kow| * | Log Kow =  3.91 (KowWin estimate)       | 0.3073 | 1.2013
MolWt| * | Molecular Weight Parameter               |        | -1.9565
Const| * | Equation Constant                        |        | -1.5371
============+============================================+=========+=========
RESULT  |       LOG Bio Half-Life (days)           |        | -1.2130
RESULT  |           Bio Half-Life (days)           |        | 0.06124
NOTE    | Bio Half-Life Normalized to 10 g fish at 15 deg C  |
============+============================================+=========+=========
Biotransformation Rate Constant:
kM (Rate Constant): 11.32 /day (10 gram fish)
kM (Rate Constant): 6.365 /day (100 gram fish)
kM (Rate Constant): 3.579 /day (1 kg fish)
kM (Rate Constant): 2.013 /day (10 kg fish)
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
Estimated Log BCF (upper trophic) = 1.415 (BCF = 25.97 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 1.415 (BAF = 25.97 L/kg wet-wt)
Estimated Log BCF (mid trophic)  = 1.535 (BCF = 34.29 L/kg wet-wt)
Estimated Log BAF (mid trophic)  = 1.535 (BAF = 34.3 L/kg wet-wt)
Estimated Log BCF (lower trophic) = 1.570 (BCF = 37.14 L/kg wet-wt)
Estimated Log BAF (lower trophic) = 1.572 (BAF = 37.36 L/kg wet-wt)
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
Estimated Log BCF (upper trophic) = 2.926 (BCF = 843.7 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 3.236 (BAF = 1722 L/kg wet-wt)
SMILES : CCCCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOP(O)(O)=O
CHEM  :
MOL FOR: C38 H79 O14 P1	Domain evaluation	MW (Training set)
MOL WT : 791.02	ID	959.17
--------------------------------- BCFBAF v3.01 --------------------------------
Summary Results:
Log BCF (regression-based estimate): 1.52 (BCF = 33.1 L/kg wet-wt)
Biotransformation Half-Life (days) : 0.116 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 1.69 (BAF = 49.4 L/kg wet-wt)
=============================
BCF (Bioconcentration Factor):
=============================	Domain evaluation	log Kow (Training set)
Log Kow (estimated) : 4.89	ID	11.26
Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 4.89
Equation Used to Make BCF estimate:
Log BCF = 0.6598 log Kow - 0.333 + Correction
Correction(s):                   Value
Alkyl chains (8+ -CH2- groups) -1.374
Estimated Log BCF = 1.520 (BCF = 33.09 L/kg wet-wt)
===========================================================
Whole Body Primary Biotransformation Rate Estimate for Fish:
===========================================================
------+-----+--------------------------------------------+---------+---------
TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 1 | Linear C4 terminal chain [CCC-CH3]      | 0.0341 | 0.0341
Frag | 2 | Aliphatic ether [C-O-C]                 | -0.0232 | -0.0465
Frag | 1 | Methyl [-CH3]                           | 0.2451 | 0.2451
Frag | 37 | -CH2- [linear]                          | 0.0242 | 0.8949
L Kow| * | Log Kow =  4.89 (KowWin estimate)       | 0.3073 | 1.5032
MolWt| * | Molecular Weight Parameter               |        | -2.0284
Const| * | Equation Constant                        |        | -1.5371
============+============================================+=========+=========
RESULT  |       LOG Bio Half-Life (days)           |        | -0.9347
RESULT  |           Bio Half-Life (days)           |        | 0.1162
NOTE    | Bio Half-Life Normalized to 10 g fish at 15 deg C  |
============+============================================+=========+=========
Biotransformation Rate Constant:
kM (Rate Constant): 5.963 /day (10 gram fish)
kM (Rate Constant): 3.353 /day (100 gram fish)
kM (Rate Constant): 1.886 /day (1 kg fish)
kM (Rate Constant): 1.06 /day (10 kg fish)
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
Estimated Log BCF (upper trophic) = 1.694 (BCF = 49.4 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 1.694 (BAF = 49.4 L/kg wet-wt)
Estimated Log BCF (mid trophic)  = 1.827 (BCF = 67.15 L/kg wet-wt)
Estimated Log BAF (mid trophic)  = 1.830 (BAF = 67.56 L/kg wet-wt)
Estimated Log BCF (lower trophic) = 1.868 (BCF = 73.71 L/kg wet-wt)
Estimated Log BAF (lower trophic) = 1.900 (BAF = 79.37 L/kg wet-wt)
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
Estimated Log BCF (upper trophic) = 3.814 (BCF = 6517 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 4.851 (BAF = 7.088e+004 L/kg wet-wt)
SMILES : CCCCCCCCCCCCCCCCOP(O)(=O)OCCCCCCCCCCCCCCCC
CHEM  :
MOL FOR: C32 H67 O4 P1	Domain evaluation	MW (Training set)
MOL WT : 546.86	ID	959.17
--------------------------------- BCFBAF v3.01 --------------------------------
Summary Results:
Log BCF (regression-based estimate): 0.50 (BCF = 3.16 L/kg wet-wt)
Biotransformation Half-Life (days) : 468 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 1.22 (BAF = 16.6 L/kg wet-wt)
=============================
BCF (Bioconcentration Factor):
=============================	Domain evaluation	log Kow (Training set)
Log Kow (estimated) : 14.08	OD	11.26
Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 14.08
Equation Used to Make BCF estimate:
Log BCF = -0.49 log Kow + 7.554 + Correction
Correction(s):                   Value
Phosphate ester                -0.825
Minimum Log BCF of 0.50 applied when Log Kow > 7
Estimated Log BCF = 0.500 (BCF = 3.162 L/kg wet-wt)
===========================================================
Whole Body Primary Biotransformation Rate Estimate for Fish:
===========================================================
------+-----+--------------------------------------------+---------+---------
TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 2 | Linear C4 terminal chain [CCC-CH3]      | 0.0341 | 0.0682
Frag | 2 | Methyl [-CH3]                           | 0.2451 | 0.4902
Frag | 30 | -CH2- [linear]                          | 0.0242 | 0.7256
L Kow| * | Log Kow = 14.08 (KowWin estimate)       | 0.3073 | 4.3259
MolWt| * | Molecular Weight Parameter               |        | -1.4023
Const| * | Equation Constant                        |        | -1.5371
============+============================================+=========+=========
RESULT  |       LOG Bio Half-Life (days)           |        | 2.6706
RESULT  |           Bio Half-Life (days)           |        |  468.4
NOTE    | Bio Half-Life Normalized to 10 g fish at 15 deg C  |
============+============================================+=========+=========
Biotransformation Rate Constant:
kM (Rate Constant): 0.00148 /day (10 gram fish)
kM (Rate Constant): 0.0008322 /day (100 gram fish)
kM (Rate Constant): 0.000468 /day (1 kg fish)
kM (Rate Constant): 0.0002632 /day (10 kg fish)
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
Estimated Log BCF (upper trophic) = -0.047 (BCF = 0.8967 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 1.219 (BAF = 16.56 L/kg wet-wt)
Estimated Log BCF (mid trophic)  = -0.028 (BCF = 0.9369 L/kg wet-wt)
Estimated Log BAF (mid trophic)  = 0.900 (BAF = 7.944 L/kg wet-wt)
Estimated Log BCF (lower trophic) = -0.024 (BCF = 0.9463 L/kg wet-wt)
Estimated Log BAF (lower trophic) = 0.680 (BAF = 4.792 L/kg wet-wt)
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
Estimated Log BCF (upper trophic) = -0.046 (BCF = 0.9002 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 1.571 (BAF = 37.27 L/kg wet-wt)
SMILES : CCCCCCCCCCCCCCCCCCOP(O)(=O)OCCCCCCCCCCCCCCCCCC
CHEM  :
MOL FOR: C36 H75 O4 P1	Domain evaluation	MW (Training set)
MOL WT : 602.97	ID	959.17
--------------------------------- BCFBAF v3.01 --------------------------------
Summary Results:
Log BCF (regression-based estimate): 0.50 (BCF = 3.16 L/kg wet-wt)
Biotransformation Half-Life (days) : 1.69e+003 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 0.08 (BAF = 1.19 L/kg wet-wt)
=============================
BCF (Bioconcentration Factor):
=============================	Domain evaluation	log Kow (Training set)
Log Kow (estimated) : 16.04	OD	11.26
Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 16.04
Equation Used to Make BCF estimate:
Log BCF = -0.49 log Kow + 7.554 + Correction
Correction(s):                   Value
Phosphate ester                -0.825
Minimum Log BCF of 0.50 applied when Log Kow > 7
Estimated Log BCF = 0.500 (BCF = 3.162 L/kg wet-wt)
===========================================================
Whole Body Primary Biotransformation Rate Estimate for Fish:
===========================================================
------+-----+--------------------------------------------+---------+---------
TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 2 | Linear C4 terminal chain [CCC-CH3]      | 0.0341 | 0.0682
Frag | 2 | Methyl [-CH3]                           | 0.2451 | 0.4902
Frag | 34 | -CH2- [linear]                          | 0.0242 | 0.8224
L Kow| * | Log Kow = 16.04 (KowWin estimate)       | 0.3073 | 4.9297
MolWt| * | Molecular Weight Parameter               |        | -1.5462
Const| * | Equation Constant                        |        | -1.5371
============+============================================+=========+=========
RESULT  |       LOG Bio Half-Life (days)           |        | 3.2272
RESULT  |           Bio Half-Life (days)           |        |   1687
NOTE    | Bio Half-Life Normalized to 10 g fish at 15 deg C  |
============+============================================+=========+=========
Biotransformation Rate Constant:
kM (Rate Constant): 0.0004108 /day (10 gram fish)
kM (Rate Constant): 0.000231 /day (100 gram fish)
kM (Rate Constant): 0.0001299 /day (1 kg fish)
kM (Rate Constant): 7.305e-005 /day (10 kg fish)
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
Estimated Log BCF (upper trophic) = -0.049 (BCF = 0.8931 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 0.076 (BAF = 1.191 L/kg wet-wt)
Estimated Log BCF (mid trophic)  = -0.031 (BCF = 0.9316 L/kg wet-wt)
Estimated Log BAF (mid trophic)  = 0.026 (BAF = 1.061 L/kg wet-wt)
Estimated Log BCF (lower trophic) = -0.027 (BCF = 0.9403 L/kg wet-wt)
Estimated Log BAF (lower trophic) = 0.003 (BAF = 1.008 L/kg wet-wt)
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
Estimated Log BCF (upper trophic) = -0.049 (BCF = 0.8931 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 0.110 (BAF = 1.288 L/kg wet-wt)
SMILES : CCCCCCCCCCCCCCCCCCOP(O)(=O)OCCCCCCCCCCCCCCCCOCCOCCOCCOCCOCC
CHEM  :
MOL FOR: C44 H91 O9 P1	Domain evaluation	MW (Training set)
MOL WT : 795.18	ID	959.17
--------------------------------- BCFBAF v3.01 --------------------------------
Summary Results:
Log BCF (regression-based estimate): 0.50 (BCF = 3.16 L/kg wet-wt)
Biotransformation Half-Life (days) : 133 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 1.09 (BAF = 12.4 L/kg wet-wt)
=============================
BCF (Bioconcentration Factor):
=============================	Domain evaluation	log Kow (Training set)
Log Kow (estimated) : 13.69	OD	11.26
Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 13.69
Equation Used to Make BCF estimate:
Log BCF = -0.49 log Kow + 7.554 + Correction
Correction(s):                   Value
Phosphate ester                -0.825
Minimum Log BCF of 0.50 applied when Log Kow > 7
Estimated Log BCF = 0.500 (BCF = 3.162 L/kg wet-wt)
===========================================================
Whole Body Primary Biotransformation Rate Estimate for Fish:
===========================================================
------+-----+--------------------------------------------+---------+---------
TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 1 | Linear C4 terminal chain [CCC-CH3]      | 0.0341 | 0.0341
Frag | 2 | Aliphatic ether [C-O-C]                 | -0.0232 | -0.0465
Frag | 2 | Methyl [-CH3]                           | 0.2451 | 0.4902
Frag | 42 | -CH2- [linear]                          | 0.0242 | 1.0159
L Kow| * | Log Kow = 13.69 (KowWin estimate)       | 0.3073 | 4.2061
MolWt| * | Molecular Weight Parameter               |        | -2.0391
Const| * | Equation Constant                        |        | -1.5371
============+============================================+=========+=========
RESULT  |       LOG Bio Half-Life (days)           |        | 2.1237
RESULT  |           Bio Half-Life (days)           |        |  132.9
NOTE    | Bio Half-Life Normalized to 10 g fish at 15 deg C  |
============+============================================+=========+=========
Biotransformation Rate Constant:
kM (Rate Constant): 0.005214 /day (10 gram fish)
kM (Rate Constant): 0.002932 /day (100 gram fish)
kM (Rate Constant): 0.001649 /day (1 kg fish)
kM (Rate Constant): 0.0009272 /day (10 kg fish)
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
Estimated Log BCF (upper trophic) = -0.047 (BCF = 0.8972 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 1.092 (BAF = 12.36 L/kg wet-wt)
Estimated Log BCF (mid trophic)  = -0.028 (BCF = 0.9374 L/kg wet-wt)
Estimated Log BAF (mid trophic)  = 0.843 (BAF = 6.97 L/kg wet-wt)
Estimated Log BCF (lower trophic) = -0.024 (BCF = 0.9467 L/kg wet-wt)
Estimated Log BAF (lower trophic) = 0.679 (BAF = 4.777 L/kg wet-wt)
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
Estimated Log BCF (upper trophic) = -0.041 (BCF = 0.9106 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 1.955 (BAF = 90.14 L/kg wet-wt)
SMILES : CCCCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOP(O)(=O)OCCOCCOCCOCCOCCOCCCCCCCCCCC
CCCCC
CHEM  :
MOL FOR: C54 H111 O14 P1	Domain evaluation	MW (Training set)
MOL WT : 1015.45	OD	959.17
--------------------------------- BCFBAF v3.01 --------------------------------
Summary Results:
Log BCF (regression-based estimate): 0.70 (BCF = 4.96 L/kg wet-wt)
Biotransformation Half-Life (days) : 25.9 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 1.20 (BAF = 15.8 L/kg wet-wt)
=============================
BCF (Bioconcentration Factor):
=============================	Domain evaluation	log Kow (Training set)
Log Kow (estimated) : 12.31	OD	11.26
Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 12.31
Equation Used to Make BCF estimate:
Log BCF = -0.49 log Kow + 7.554 + Correction
Correction(s):                   Value
Phosphate ester                -0.825
Estimated Log BCF = 0.695 (BCF = 4.96 L/kg wet-wt)
===========================================================
Whole Body Primary Biotransformation Rate Estimate for Fish:
===========================================================
------+-----+--------------------------------------------+---------+---------
TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 2 | Linear C4 terminal chain [CCC-CH3]      | 0.0341 | 0.0682
Frag | 2 | Aliphatic ether [C-O-C]                 | -0.0232 | -0.0465
Frag | 2 | Methyl [-CH3]                           | 0.2451 | 0.4902
Frag | 52 | -CH2- [linear]                          | 0.0242 | 1.2577
L Kow| * | Log Kow = 12.31 (KowWin estimate)       | 0.3073 | 3.7845
MolWt| * | Molecular Weight Parameter               |        | -2.6040
Const| * | Equation Constant                        |        | -1.5371
============+============================================+=========+=========
RESULT  |       LOG Bio Half-Life (days)           |        | 1.4131
RESULT  |           Bio Half-Life (days)           |        |  25.89
NOTE    | Bio Half-Life Normalized to 10 g fish at 15 deg C  |
============+============================================+=========+=========
Biotransformation Rate Constant:
kM (Rate Constant): 0.02677 /day (10 gram fish)
kM (Rate Constant): 0.01506 /day (100 gram fish)
kM (Rate Constant): 0.008466 /day (1 kg fish)
kM (Rate Constant): 0.004761 /day (10 kg fish)
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
Estimated Log BCF (upper trophic) = -0.038 (BCF = 0.9166 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 1.198 (BAF = 15.77 L/kg wet-wt)
Estimated Log BCF (mid trophic)  = -0.016 (BCF = 0.9641 L/kg wet-wt)
Estimated Log BAF (mid trophic)  = 1.215 (BAF = 16.41 L/kg wet-wt)
Estimated Log BCF (lower trophic) = -0.010 (BCF = 0.9762 L/kg wet-wt)
Estimated Log BAF (lower trophic) = 1.227 (BAF = 16.88 L/kg wet-wt)
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
Estimated Log BCF (upper trophic) = 0.116 (BCF = 1.306 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 3.323 (BAF = 2102 L/kg wet-wt)
SMILES : CCCCCCCCCCCCCCCCO
CHEM  :
MOL FOR: C16 H34 O1	Domain evaluation	MW (Training set)
MOL WT : 242.45	ID	959.17
--------------------------------- BCFBAF v3.01 --------------------------------
Summary Results:
Log BCF (regression-based estimate): 2.74 (BCF = 544 L/kg wet-wt)
Biotransformation Half-Life (days) : 3.1 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 3.28 (BAF = 1.92e+003 L/kg wet-wt)
=============================
BCF (Bioconcentration Factor):
=============================	Domain evaluation	log Kow (Training set)
Log Kow (estimated) : 6.73	ID	11.26
Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 6.73
Equation Used to Make BCF estimate:
Log BCF = 0.6598 log Kow - 0.333 + Correction
Correction(s):                   Value
Alkyl chains (8+ -CH2- groups) -1.374
Estimated Log BCF = 2.736 (BCF = 544.4 L/kg wet-wt)
===========================================================
Whole Body Primary Biotransformation Rate Estimate for Fish:
===========================================================
------+-----+--------------------------------------------+---------+---------
TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 1 | Linear C4 terminal chain [CCC-CH3]      | 0.0341 | 0.0341
Frag | 1 | Aliphatic alcohol [-OH]                 | -0.0616 | -0.0616
Frag | 1 | Methyl [-CH3]                           | 0.2451 | 0.2451
Frag | 15 | -CH2- [linear]                          | 0.0242 | 0.3628
L Kow| * | Log Kow =  6.73 (KowWin estimate)       | 0.3073 | 2.0697
MolWt| * | Molecular Weight Parameter               |        | -0.6217
Const| * | Equation Constant                        |        | -1.5371
============+============================================+=========+=========
RESULT  |       LOG Bio Half-Life (days)           |        | 0.4914
RESULT  |           Bio Half-Life (days)           |        |    3.1
NOTE    | Bio Half-Life Normalized to 10 g fish at 15 deg C  |
============+============================================+=========+=========
Biotransformation Rate Constant:
kM (Rate Constant): 0.2236 /day (10 gram fish)
kM (Rate Constant): 0.1257 /day (100 gram fish)
kM (Rate Constant): 0.0707 /day (1 kg fish)
kM (Rate Constant): 0.03976 /day (10 kg fish)
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
Estimated Log BCF (upper trophic) = 2.771 (BCF = 590.5 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 3.284 (BAF = 1923 L/kg wet-wt)
Estimated Log BCF (mid trophic)  = 2.911 (BCF = 814 L/kg wet-wt)
Estimated Log BAF (mid trophic)  = 3.933 (BAF = 8567 L/kg wet-wt)
Estimated Log BCF (lower trophic) = 2.953 (BCF = 897.7 L/kg wet-wt)
Estimated Log BAF (lower trophic) = 4.343 (BAF = 2.204e+004 L/kg wet-wt)
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
Estimated Log BCF (upper trophic) = 4.195 (BCF = 1.565e+004 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 6.978 (BAF = 9.513e+006 L/kg wet-wt)
SMILES : CCCCCCCCCCCCCCCCCCO
CHEM  :
MOL FOR: C18 H38 O1	Domain evaluation	MW (Training set)
MOL WT : 270.50	ID	959.17
--------------------------------- BCFBAF v3.01 --------------------------------
Summary Results:
Log BCF (regression-based estimate): 3.18 (BCF = 1.5e+003 L/kg wet-wt)
Biotransformation Half-Life (days) : 5.88 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 3.85 (BAF = 7.07e+003 L/kg wet-wt)
=============================
BCF (Bioconcentration Factor):
=============================	Domain evaluation	log Kow (Training set)
Log Kow (estimated) : 7.72	ID	11.26
Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 7.72
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 = 3.176 (BCF = 1501 L/kg wet-wt)
===========================================================
Whole Body Primary Biotransformation Rate Estimate for Fish:
===========================================================
------+-----+--------------------------------------------+---------+---------
TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 1 | Linear C4 terminal chain [CCC-CH3]      | 0.0341 | 0.0341
Frag | 1 | Aliphatic alcohol [-OH]                 | -0.0616 | -0.0616
Frag | 1 | Methyl [-CH3]                           | 0.2451 | 0.2451
Frag | 17 | -CH2- [linear]                          | 0.0242 | 0.4112
L Kow| * | Log Kow =  7.72 (KowWin estimate)       | 0.3073 | 2.3716
MolWt| * | Molecular Weight Parameter               |        | -0.6937
Const| * | Equation Constant                        |        | -1.5371
============+============================================+=========+=========
RESULT  |       LOG Bio Half-Life (days)           |        | 0.7697
RESULT  |           Bio Half-Life (days)           |        |  5.884
NOTE    | Bio Half-Life Normalized to 10 g fish at 15 deg C  |
============+============================================+=========+=========
Biotransformation Rate Constant:
kM (Rate Constant): 0.1178 /day (10 gram fish)
kM (Rate Constant): 0.06624 /day (100 gram fish)
kM (Rate Constant): 0.03725 /day (1 kg fish)
kM (Rate Constant): 0.02095 /day (10 kg fish)
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
Estimated Log BCF (upper trophic) = 2.299 (BCF = 199.2 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 3.850 (BAF = 7074 L/kg wet-wt)
Estimated Log BCF (mid trophic)  = 2.439 (BCF = 275 L/kg wet-wt)
Estimated Log BAF (mid trophic)  = 4.355 (BAF = 2.265e+004 L/kg wet-wt)
Estimated Log BCF (lower trophic) = 2.482 (BCF = 303.6 L/kg wet-wt)
Estimated Log BAF (lower trophic) = 4.654 (BAF = 4.506e+004 L/kg wet-wt)
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
Estimated Log BCF (upper trophic) = 3.693 (BCF = 4927 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 7.151 (BAF = 1.416e+007 L/kg wet-wt)
SMILES : CCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
CHEM  :
MOL FOR: C36 H74 O11	Domain evaluation	MW (Training set)
MOL WT : 682.99	ID	959.17
--------------------------------- BCFBAF v3.01 --------------------------------
Summary Results:
Log BCF (regression-based estimate): 2.30 (BCF = 199 L/kg wet-wt)
Biotransformation Half-Life (days) : 0.0903 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 1.58 (BAF = 37.7 L/kg wet-wt)
=============================
BCF (Bioconcentration Factor):
=============================	Domain evaluation	log Kow (Training set)
Log Kow (estimated) : 3.99	ID	11.26
Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 3.99
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 = 2.300 (BCF = 199.4 L/kg wet-wt)
===========================================================
Whole Body Primary Biotransformation Rate Estimate for Fish:
===========================================================
------+-----+--------------------------------------------+---------+---------
TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 1 | Linear C4 terminal chain [CCC-CH3]      | 0.0341 | 0.0341
Frag | 1 | Aliphatic alcohol [-OH]                 | -0.0616 | -0.0616
Frag | 2 | Aliphatic ether [C-O-C]                 | -0.0232 | -0.0465
Frag | 1 | Methyl [-CH3]                           | 0.2451 | 0.2451
Frag | 35 | -CH2- [linear]                          | 0.0242 | 0.8465
L Kow| * | Log Kow =  3.99 (KowWin estimate)       | 0.3073 | 1.2264
MolWt| * | Molecular Weight Parameter               |        | -1.7514
Const| * | Equation Constant                        |        | -1.5371
============+============================================+=========+=========
RESULT  |       LOG Bio Half-Life (days)           |        | -1.0444
RESULT  |           Bio Half-Life (days)           |        | 0.09029
NOTE    | Bio Half-Life Normalized to 10 g fish at 15 deg C  |
============+============================================+=========+=========
Biotransformation Rate Constant:
kM (Rate Constant): 7.677 /day (10 gram fish)
kM (Rate Constant): 4.317 /day (100 gram fish)
kM (Rate Constant): 2.428 /day (1 kg fish)
kM (Rate Constant): 1.365 /day (10 kg fish)
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
Estimated Log BCF (upper trophic) = 1.576 (BCF = 37.68 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 1.576 (BAF = 37.68 L/kg wet-wt)
Estimated Log BCF (mid trophic)  = 1.695 (BCF = 49.52 L/kg wet-wt)
Estimated Log BAF (mid trophic)  = 1.695 (BAF = 49.55 L/kg wet-wt)
Estimated Log BCF (lower trophic) = 1.728 (BCF = 53.51 L/kg wet-wt)
Estimated Log BAF (lower trophic) = 1.732 (BAF = 53.97 L/kg wet-wt)
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
Estimated Log BCF (upper trophic) = 3.005 (BCF = 1012 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 3.358 (BAF = 2280 L/kg wet-wt)
SMILES : CCCCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
CHEM  :
MOL FOR: C38 H78 O11	Domain evaluation	MW (Training set)
MOL WT : 711.04	ID	959.17
--------------------------------- BCFBAF v3.01 --------------------------------
Summary Results:
Log BCF (regression-based estimate): 1.57 (BCF = 37.5 L/kg wet-wt)
Biotransformation Half-Life (days) : 0.171 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 1.86 (BAF = 72 L/kg wet-wt)
=============================
BCF (Bioconcentration Factor):
=============================	Domain evaluation	log Kow (Training set)
Log Kow (estimated) : 4.97	ID	11.26
Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 4.97
Equation Used to Make BCF estimate:
Log BCF = 0.6598 log Kow - 0.333 + Correction
Correction(s):                   Value
Alkyl chains (8+ -CH2- groups) -1.374
Estimated Log BCF = 1.573 (BCF = 37.45 L/kg wet-wt)
===========================================================
Whole Body Primary Biotransformation Rate Estimate for Fish:
===========================================================
------+-----+--------------------------------------------+---------+---------
TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 1 | Linear C4 terminal chain [CCC-CH3]      | 0.0341 | 0.0341
Frag | 1 | Aliphatic alcohol [-OH]                 | -0.0616 | -0.0616
Frag | 2 | Aliphatic ether [C-O-C]                 | -0.0232 | -0.0465
Frag | 1 | Methyl [-CH3]                           | 0.2451 | 0.2451
Frag | 37 | -CH2- [linear]                          | 0.0242 | 0.8949
L Kow| * | Log Kow =  4.97 (KowWin estimate)       | 0.3073 | 1.5282
MolWt| * | Molecular Weight Parameter               |        | -1.8233
Const| * | Equation Constant                        |        | -1.5371
============+============================================+=========+=========
RESULT  |       LOG Bio Half-Life (days)           |        | -0.7661
RESULT  |           Bio Half-Life (days)           |        | 0.1714
NOTE    | Bio Half-Life Normalized to 10 g fish at 15 deg C  |
============+============================================+=========+=========
Biotransformation Rate Constant:
kM (Rate Constant): 4.045 /day (10 gram fish)
kM (Rate Constant): 2.275 /day (100 gram fish)
kM (Rate Constant): 1.279 /day (1 kg fish)
kM (Rate Constant): 0.7193 /day (10 kg fish)
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
Estimated Log BCF (upper trophic) = 1.858 (BCF = 72.04 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 1.858 (BAF = 72.05 L/kg wet-wt)
Estimated Log BCF (mid trophic)  = 1.991 (BCF = 97.92 L/kg wet-wt)
Estimated Log BAF (mid trophic)  = 1.996 (BAF = 98.98 L/kg wet-wt)
Estimated Log BCF (lower trophic) = 2.031 (BCF = 107.4 L/kg wet-wt)
Estimated Log BAF (lower trophic) = 2.078 (BAF = 119.6 L/kg wet-wt)
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
Estimated Log BCF (upper trophic) = 3.876 (BCF = 7520 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 4.987 (BAF = 9.707e+004 L/kg wet-wt)

Validity criteria fulfilled:

not applicable

Conclusions:

Using the regression and/or Arnot-Gobas BAF-BCF-based equations from BCFBAF v.3.02 program of EPI SuiteTM, the predicted BCF values for the individual constituents of the test substance ranged from 0.893 to 1650 L/kg ww and weighted average values were calculated as 552.25 (regression based) and 124.11 (Arnot-Gobas model based) L/kg ww; indicating an overall low bioaccumulation potential.

Executive summary:

The bioconcentration factor (BCF) value for the test substance ‘mono- and di- C16-18 PSE and C16-18 AE10 PSE’ was estimated using the regression-based and/or Arnot-Gobas BAF-BCF methodology of the BCFBAF v3.01 program (EPI SuiteTM v4.11). Since the test substance is a UVCB, the bioaccumulation (BCF) values were estimated for the individual substances representative of the major components. Considering the structures of test substance, the regression-based equations as well as the Arnot-Gobas BAF-BCF methodology were used for the BCF predictions. Using the regression-based equations, the BCF values for the constituents were predicted to range from 3.16 to 1650 L/kg ww (log BCF 0.50 to 3.22) with weighted average value of 552.25 L/kg ww. While using the Arnot-Gobas BAF-BCF sub-model, the upper trophic BCF value for constituents was predicted to range from 0.893 to 590.50 L/kg ww (log BCF -0.05 to 2.77), leading to an weighted average value of 124.11 L/kg ww (US EPA, 2020). Therefore, considering that the constituents of the test substance are non-ionic and the BCF predictions from Arnot-Gobas method takes into account mitigating factors, like growth dilution and metabolic biotransformations, the BCF values from the Arnot-Gobas method has been taken into consideration from this model. Based on either the individual (0.893 to 590.50 L/kg ww) or weighted average (124.11 L/kg ww) predictions from the Arnot-Gobas method, the test substance can be considered to have a low bioaccumulation potential. On comparing with domain descriptors, one constituent for molecular weight and 3 out 12 constituents for log Kow did not meet the descriptor criteria as defined in the BCFBAF user guide of EPISuite. Therefore, overall, the BCF prediction for the test substance using BCFBAF model of EPI SuiteTM is considered to be reliable with moderate confidence.

Description of key information

Using the Arnot-Gobas BAF-BCF sub-model, the upper trophic BCF value for constituents was predicted to range from 0.893 to 590.50 L/kg ww (log BCF -0.05 to 2.77), leading to an weighted average value of 124.11 L/kg ww and indicating low bioaccumulation potential.

Key value for chemical safety assessment

BCF (aquatic species):

591 L/kg ww

Additional information

The bioconcentration factor (BCF) value for the test substance ‘mono- and di- C16-18 PSE and C16-18 AE10 PSE’ was estimated using the regression-based and/or Arnot-Gobas BAF-BCF methodology of the BCFBAF v3.01 program (EPI SuiteTM v4.11). Since the test substance is a UVCB, the bioaccumulation (BCF) values were estimated for the individual substances representative of the major components. Considering the structures of test substance, the regression-based equations as well as the Arnot-Gobas BAF-BCF methodology were used for the BCF predictions. Using the regression-based equations, the BCF values for the constituents were predicted to range from 3.16 to 1650 L/kg ww (log BCF 0.50 to 3.22) with weighted average value of 552.25 L/kg ww. While using the Arnot-Gobas BAF-BCF sub-model, the upper trophic BCF value for constituents was predicted to range from 0.893 to 590.50 L/kg ww (log BCF -0.05 to 2.77), leading to an weighted average value of 124.11 L/kg ww (US EPA, 2020). Therefore, considering that the constituents of the test substance are non-ionic and the BCF predictions from Arnot-Gobas method takes into account mitigating factors, like growth dilution and metabolic biotransformations, the BCF values from the Arnot-Gobas method has been taken into consideration from this model. Based on either the individual (0.893 to 590.50 L/kg ww) or weighted average (124.11 L/kg ww) predictions from the Arnot-Gobas method, the test substance can be considered to have a low bioaccumulation potential. On comparing with domain descriptors, one constituent for molecular weight and 3 out 12 constituents for log Kow did not meet the descriptor criteria as defined in the BCFBAF user guide of EPISuite. Therefore, overall, the BCF prediction for the test substance using BCFBAF model of EPI SuiteTM is considered to be reliable with moderate confidence.