Registration Dossier
Registration Dossier
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: - | CAS number: -
Environmental fate & pathways
Bioaccumulation: aquatic / sediment
Currently viewing:
Administrative data
Link to relevant study record(s)
- Endpoint:
- bioaccumulation in aquatic species: fish
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification
- Justification for type of information:
- 1. SOFTWARE
EpiSuite v4.11, US EPA, 2012
2. MODEL (incl. version number)
BCFBAF v3.01
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
main components:
CCCCCC1=CCCC1=O
C1(CCCCC)C(=O)C(CCCCC)=CC=1
C12(C3C(=C(CC)C1CC)CCC(=O)C=3)C=CC(=O)CC2
CCC(COC(=O)CC1CCC(=O)C1CCCCC)CCCC
CC(=O)OCC1CCC(C23C14C2CC(C3)C4(C)C)(C)C
O=C1CC2C3CC=C4CC(O)CC(C)C4C3CCC2(C)CO1
O=C1C(CCCCC)=C(C)C(CCCCC)=C1CCCCC
O=C1C(CCCCC)=C(CC)C(CCCCC)=C1CCCC
OCCCCC1C(=O)C(CCCCC)C(CCCCC)C1CCCCO
O=C1C(CCCCC)=C(CC\C=C\CC)C(CCCCC)=C1CCCCC
O=C1C(=CC=C1CCCCC)CC\C=C\OCCCCCC1=CC(CCCCC)=CC1=O
O=C1C(=CC(CCCC=C)=C1CCCCC)CCCC=C
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: BCF
- Unambiguous algorithm:
The BCFBAF method classifies a compound as either ionic or non-ionic. Ionic compounds include carboxylic acids, sulfonic acids and salts of sulfonic acids, and charged nitrogen compounds (nitrogen with a +5 valence such as quaternary ammonium compounds). All other compounds are classified as non-ionic.
Training Dataset Included:
466 Non-Ionic Compounds
61 Ionic Compounds (carboxylic acids, sulfonic acids, quats)
Methodology for Non-Ionic was to separate compounds into three divisions by Log Kow value as follows:
Log Kow < 1.0
Log Kow 1.0 to 7.0
Log Kow > 7.0
For Log Kow 1.0 to 7.0 the derived QSAR estimation equation is:
Log BCF = 0.6598 Log Kow - 0.333 + Σ correction factors
(n = 396, r2 = 0.792, Q2 = 0.78, std dev = 0.511, avg dev = 0.395)
The previous BCFWIN equation:
Log BCF = 0.77 Log Kow - 0.70 + Σ correction factors
For Log Kow > 7.0 the derived QSAR estimation equation is:
Log BCF = -0.49 Log Kow + 7.554 + Σ correction factors
(n = 35, r2 = 0.634, Q2 = 0.57, std dev = 0.538, avg dev = 0.396)
For Log Kow < 1.0 the derived QSAR estimation equation is: All compounds with a log Kow of less than 1.0 are assigned an estimated log BCF of 0.50
- Defined domain of applicability:
Currently there is no universally accepted definition of model domain. However, users may wish to consider the possibility that bioconcentration factor estimates are less accurate for compounds outside the MW and logKow ranges of the training set compounds, and/or that have more instances of a given correction factor than the maximum for all training set compounds. It is also possible that a compound may have a functional group(s) or other structural features not represented in the training set, and for which no fragment coefficient was developed; and that a compound has none of the fragments in the model’s fragment library. In the latter case, predictions are based on molecular weight alone. These points should be taken into consideration when interpreting model results.
Training Set (527 Compounds):
Molecular Weight:
Minimum MW: 68.08 (Furan)
Maximum MW: 991.80 Ionic: (2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3,6-
bis[[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]azo]-, tetrasodium salt)
Maximum MW: 959.17 Non-Ionic: (Benzene, 1,1 -oxybis[2,3,4,5,6-pentabromo-)
Average MW: 244.00
Log Kow:
Minimum LogKow: -6.50 Ionic: (2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3,6-bis[[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]azo]-, tetrasodium salt)
Minimum LogKow: -1.37 Non-Ionic: (1,3,5-Triazine-2,4,6-triamine)
Maximum LogKow: 11.26 (Benzenamine, ar-octyl-N-(octylphenyl)-)
- Appropriate measures of goodness-of-fit and robustness and predictivity:
Accuracy of the Training Set:
n=527
r²=0.833
SD=0.502
Average deviation=0.382
Accuracy of the Validation Set:
n=158
r²=0.82
SD=0.59
Average deviation=0.46
5. APPLICABILITY DOMAIN
- Descriptor domain: The components of the substance are within the molecular weight range of the training set compounds, and all fragments are represented in the training set. Thus, it is concluded, that the substance is within the applicability domain.
- Similarity with analogues in the training set: several structures, which are considered to be similar, are present in the training set.
6. ADEQUACY OF THE RESULT
The QSAR prediction is valid and of good reliability. Thus, the result is adequate for chemical safety assessment. - Principles of method if other than guideline:
- Estimation of the bioaccumulation of the components by QSAR (EpiSuite v4.11, US EPA, 2012; BCFBAF v3.01)
- GLP compliance:
- no
- Remarks:
- not applicable for in silico study
- Specific details on test material used for the study:
- main constituents were used for QSAR modelling
- Type:
- BCF
- Value:
- 435 L/kg
- Basis:
- whole body w.w.
- Remarks on result:
- other: weighted mean
- Type:
- BCF
- Value:
- >= 20.57 - <= 2 297 L/kg
- Basis:
- whole body w.w.
- Remarks on result:
- other: BCF values were calculated seperately for the main constituents
- Conclusions:
- The estimation of the bioaccumulation of the components by QSAR (EpiSuite v4.11, US EPA, 2012; BCFBAF v3.01) resulted in values ranging from 20.57 to 2297 L/kg for the single components and a weighted mean of 435 L/kg.
The composition of the UVCB substance as provided in Iuclid section 1.2 has been taken into consideration. Therefore, this prediction is considered adequate and relevant to adapt the standard information requirement of REACh Regulation Annex IX, Section 9.3.2
Reference
BCFBAF Program (v3.01) Results:
==============================
SMILES : CCCCCC1=CCCC1(=O)
CHEM :
MOL FOR: C10 H16 O1
MOL WT : 152.24
--------------------------------- BCFBAF v3.01 --------------------------------
Summary Results:
Log BCF (regression-based estimate): 1.79 (BCF = 61.9 L/kg wet-wt)
Biotransformation Half-Life (days) : 0.354 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 1.90 (BAF = 79.9 L/kg wet-wt)
Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 3.22
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 = 1.792 (BCF = 61.89 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 | Ketone [-C-C(=O)-C-] | -0.1801 | -0.1801
Frag | 1 | Methyl [-CH3] | 0.2451 | 0.2451
Frag | 4 | -CH2- [linear] | 0.0242 | 0.0967
Frag | 2 | -CH2- [cyclic] | 0.0963 | 0.1925
Frag | 1 | -C=CH [alkenyl hydrogen] | 0.0988 | 0.0988
Frag | 1 | -C=CH [alkenyl hydrogen] | 0.0000 | 0.0000
L Kow| * | Log Kow = 3.22 (KowWin estimate) | 0.3073 | 0.9897
MolWt| * | Molecular Weight Parameter | | -0.3904
Const| * | Equation Constant | | -1.5371
============+============================================+=========+=========
RESULT | LOG Bio Half-Life (days) | | -0.4505
RESULT | Bio Half-Life (days) | | 0.3544
NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C |
============+============================================+=========+=========
Biotransformation Rate Constant:
kM (Rate Constant): 1.956 /day (10 gram fish)
kM (Rate Constant): 1.1 /day (100 gram fish)
kM (Rate Constant): 0.6185 /day (1 kg fish)
kM (Rate Constant): 0.3478 /day (10 kg fish)
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
Estimated Log BCF (upper trophic) = 1.903 (BCF = 79.9 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 1.903 (BAF = 79.9 L/kg wet-wt)
Estimated Log BCF (mid trophic) = 1.862 (BCF = 72.84 L/kg wet-wt)
Estimated Log BAF (mid trophic) = 1.863 (BAF = 72.87 L/kg wet-wt)
Estimated Log BCF (lower trophic) = 1.838 (BCF = 68.92 L/kg wet-wt)
Estimated Log BAF (lower trophic) = 1.840 (BAF = 69.13 L/kg wet-wt)
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
Estimated Log BCF (upper trophic) = 2.249 (BCF = 177.4 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 2.336 (BAF = 216.9 L/kg wet-wt)
BCFBAF Program (v3.01) Results:
==============================
SMILES : C1(CCCCC)C(=O)C(CCCCC)=CC=1
CHEM :
MOL FOR: C15 H24 O1
MOL WT : 220.36
--------------------------------- BCFBAF v3.01 --------------------------------
Summary Results:
Log BCF (regression-based estimate): 1.93 (BCF = 85.6 L/kg wet-wt)
Biotransformation Half-Life (days) : 2.31 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 2.98 (BAF = 949 L/kg wet-wt)
Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 5.52
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 = 1.933 (BCF = 85.64 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 | 1 | Ketone [-C-C(=O)-C-] | -0.1801 | -0.1801
Frag | 2 | Methyl [-CH3] | 0.2451 | 0.4902
Frag | 8 | -CH2- [linear] | 0.0242 | 0.1935
Frag | 2 | -C=CH [alkenyl hydrogen] | 0.0988 | 0.1977
Frag | 2 | -C=CH [alkenyl hydrogen] | 0.0000 | 0.0000
L Kow| * | Log Kow = 5.52 (KowWin estimate) | 0.3073 | 1.6955
MolWt| * | Molecular Weight Parameter | | -0.5651
Const| * | Equation Constant | | -1.5371
============+============================================+=========+=========
RESULT | LOG Bio Half-Life (days) | | 0.3630
RESULT | Bio Half-Life (days) | | 2.307
NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C |
============+============================================+=========+=========
Biotransformation Rate Constant:
kM (Rate Constant): 0.3005 /day (10 gram fish)
kM (Rate Constant): 0.169 /day (100 gram fish)
kM (Rate Constant): 0.09502 /day (1 kg fish)
kM (Rate Constant): 0.05344 /day (10 kg fish)
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
Estimated Log BCF (upper trophic) = 2.941 (BCF = 872 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 2.977 (BAF = 948.9 L/kg wet-wt)
Estimated Log BCF (mid trophic) = 3.068 (BCF = 1168 L/kg wet-wt)
Estimated Log BAF (mid trophic) = 3.241 (BAF = 1742 L/kg wet-wt)
Estimated Log BCF (lower trophic) = 3.104 (BCF = 1271 L/kg wet-wt)
Estimated Log BAF (lower trophic) = 3.485 (BAF = 3056 L/kg wet-wt)
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
Estimated Log BCF (upper trophic) = 4.199 (BCF = 1.582e+004 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 5.827 (BAF = 6.714e+005 L/kg wet-wt)
BCFBAF Program (v3.01) Results:
==============================
SMILES : C12(C3C(=C(CC)C1CC)CCC(=O)C=3)C=CC(=O)CC2
CHEM :
MOL FOR: C18 H22 O2
MOL WT : 270.37
--------------------------------- BCFBAF v3.01 --------------------------------
Summary Results:
Log BCF (regression-based estimate): 2.52 (BCF = 328 L/kg wet-wt)
Biotransformation Half-Life (days) : 2.08 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 2.79 (BAF = 624 L/kg wet-wt)
Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 4.32
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 = 2.516 (BCF = 328.5 L/kg wet-wt)
===========================================================
Whole Body Primary Biotransformation Rate Estimate for Fish:
===========================================================
------+-----+--------------------------------------------+---------+---------
TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 1 | Carbon with 4 single bonds & no hydrogens | -0.2984 | -0.2984
Frag | 2 | Ketone [-C-C(=O)-C-] | -0.1801 | -0.3601
Frag | 2 | Methyl [-CH3] | 0.2451 | 0.4902
Frag | 2 | -CH2- [linear] | 0.0242 | 0.0484
Frag | 4 | -CH2- [cyclic] | 0.0963 | 0.3850
Frag | 1 | -CH - [cyclic] | 0.0126 | 0.0126
Frag | 3 | -C=CH [alkenyl hydrogen] | 0.0988 | 0.2965
Frag | 3 | -C=CH [alkenyl hydrogen] | 0.0000 | 0.0000
Frag | 1 | Number of fused acyclic rings | 0.6477 | 0.6477
L Kow| * | Log Kow = 4.32 (KowWin estimate) | 0.3073 | 1.3273
MolWt| * | Molecular Weight Parameter | | -0.6933
Const| * | Equation Constant | | -1.5371
============+============================================+=========+=========
RESULT | LOG Bio Half-Life (days) | | 0.3188
RESULT | Bio Half-Life (days) | | 2.083
NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C |
============+============================================+=========+=========
Biotransformation Rate Constant:
kM (Rate Constant): 0.3327 /day (10 gram fish)
kM (Rate Constant): 0.1871 /day (100 gram fish)
kM (Rate Constant): 0.1052 /day (1 kg fish)
kM (Rate Constant): 0.05916 /day (10 kg fish)
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
Estimated Log BCF (upper trophic) = 2.793 (BCF = 620.6 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 2.795 (BAF = 623.5 L/kg wet-wt)
Estimated Log BCF (mid trophic) = 2.811 (BCF = 647.6 L/kg wet-wt)
Estimated Log BAF (mid trophic) = 2.824 (BAF = 666.1 L/kg wet-wt)
Estimated Log BCF (lower trophic) = 2.805 (BCF = 638.1 L/kg wet-wt)
Estimated Log BAF (lower trophic) = 2.841 (BAF = 692.8 L/kg wet-wt)
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
Estimated Log BCF (upper trophic) = 3.317 (BCF = 2077 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 3.880 (BAF = 7594 L/kg wet-wt)
BCFBAF Program (v3.01) Results:
==============================
SMILES : CCC(COC(=O)CC1CCC(=O)C1CCCCC)CCCC
CHEM :
MOL FOR: C20 H36 O3
MOL WT : 324.51
--------------------------------- BCFBAF v3.01 --------------------------------
Summary Results:
Log BCF (regression-based estimate): 2.48 (BCF = 299 L/kg wet-wt)
Biotransformation Half-Life (days) : 0.513 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 2.19 (BAF = 154 L/kg wet-wt)
Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 6.34
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 = 2.475 (BCF = 298.7 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 | 1 | Ester [-C(=O)-O-C] | -0.7605 | -0.7605
Frag | 1 | Ketone [-C-C(=O)-C-] | -0.1801 | -0.1801
Frag | 3 | Methyl [-CH3] | 0.2451 | 0.7353
Frag | 10 | -CH2- [linear] | 0.0242 | 0.2419
Frag | 1 | -CH- [linear] | -0.1912 | -0.1912
Frag | 2 | -CH2- [cyclic] | 0.0963 | 0.1925
Frag | 2 | -CH - [cyclic] | 0.0126 | 0.0252
L Kow| * | Log Kow = 6.34 (KowWin estimate) | 0.3073 | 1.9483
MolWt| * | Molecular Weight Parameter | | -0.8321
Const| * | Equation Constant | | -1.5371
============+============================================+=========+=========
RESULT | LOG Bio Half-Life (days) | | -0.2896
RESULT | Bio Half-Life (days) | | 0.5133
NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C |
============+============================================+=========+=========
Biotransformation Rate Constant:
kM (Rate Constant): 1.35 /day (10 gram fish)
kM (Rate Constant): 0.7593 /day (100 gram fish)
kM (Rate Constant): 0.427 /day (1 kg fish)
kM (Rate Constant): 0.2401 /day (10 kg fish)
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
Estimated Log BCF (upper trophic) = 2.174 (BCF = 149.3 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 2.187 (BAF = 153.7 L/kg wet-wt)
Estimated Log BCF (mid trophic) = 2.311 (BCF = 204.9 L/kg wet-wt)
Estimated Log BAF (mid trophic) = 2.546 (BAF = 351.3 L/kg wet-wt)
Estimated Log BCF (lower trophic) = 2.354 (BCF = 225.7 L/kg wet-wt)
Estimated Log BAF (lower trophic) = 3.079 (BAF = 1199 L/kg wet-wt)
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
Estimated Log BCF (upper trophic) = 4.304 (BCF = 2.015e+004 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 6.726 (BAF = 5.323e+006 L/kg wet-wt)
BCFBAF Program (v3.01) Results:
==============================
SMILES : CC(=O)OCC1CCC(C23C14C2CC(C3)C4(C)C)(C)C
CHEM :
MOL FOR: C18 H28 O2
MOL WT : 276.42
--------------------------------- BCFBAF v3.01 --------------------------------
Summary Results:
Log BCF (regression-based estimate): 3.36 (BCF = 2.3e+003 L/kg wet-wt)
Biotransformation Half-Life (days) : 1.14 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 2.65 (BAF = 450 L/kg wet-wt)
Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 5.60
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 = 3.361 (BCF = 2297 L/kg wet-wt)
===========================================================
Whole Body Primary Biotransformation Rate Estimate for Fish:
===========================================================
------+-----+--------------------------------------------+---------+---------
TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 1 | Ester [-C(=O)-O-C] | -0.7605 | -0.7605
Frag | 4 | Carbon with 4 single bonds & no hydrogens | -0.2984 | -1.1937
Frag | 5 | Methyl [-CH3] | 0.2451 | 1.2255
Frag | 1 | -CH2- [linear] | 0.0242 | 0.0242
Frag | 4 | -CH2- [cyclic] | 0.0963 | 0.3850
Frag | 3 | -CH - [cyclic] | 0.0126 | 0.0378
Frag | 4 | Number of fused acyclic rings | 0.6477 | 2.5907
Frag | 1 | Four or more fused cyclic rings | -1.7279 | -1.7279
Frag | 4 | Polycyclic -CH3 (4 fused rings or more) | 0.0000 | 0.0000
L Kow| * | Log Kow = 5.60 (KowWin estimate) | 0.3073 | 1.7207
MolWt| * | Molecular Weight Parameter | | -0.7088
Const| * | Equation Constant | | -1.5371
============+============================================+=========+=========
RESULT | LOG Bio Half-Life (days) | | 0.0559
RESULT | Bio Half-Life (days) | | 1.137
NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C |
============+============================================+=========+=========
Biotransformation Rate Constant:
kM (Rate Constant): 0.6094 /day (10 gram fish)
kM (Rate Constant): 0.3427 /day (100 gram fish)
kM (Rate Constant): 0.1927 /day (1 kg fish)
kM (Rate Constant): 0.1084 /day (10 kg fish)
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
Estimated Log BCF (upper trophic) = 2.641 (BCF = 437.8 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 2.653 (BAF = 449.7 L/kg wet-wt)
Estimated Log BCF (mid trophic) = 2.775 (BCF = 595.2 L/kg wet-wt)
Estimated Log BAF (mid trophic) = 2.888 (BAF = 772.6 L/kg wet-wt)
Estimated Log BCF (lower trophic) = 2.815 (BCF = 652.5 L/kg wet-wt)
Estimated Log BAF (lower trophic) = 3.159 (BAF = 1442 L/kg wet-wt)
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
Estimated Log BCF (upper trophic) = 4.231 (BCF = 1.703e+004 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 5.939 (BAF = 8.68e+005 L/kg wet-wt)
BCFBAF Program (v3.01) Results:
==============================
SMILES : O=C1CC2C3CC=C4CC(O)CC(C)C4C3CCC2(C)CO1
CHEM :
MOL FOR: C19 H28 O3
MOL WT : 304.43
--------------------------------- BCFBAF v3.01 --------------------------------
Summary Results:
Log BCF (regression-based estimate): 1.31 (BCF = 20.6 L/kg wet-wt)
Biotransformation Half-Life (days) : 0.339 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 1.42 (BAF = 26.5 L/kg wet-wt)
Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 2.50
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 = 1.313 (BCF = 20.57 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 | 1 | Ester [-C(=O)-O-C] | -0.7605 | -0.7605
Frag | 1 | Carbon with 4 single bonds & no hydrogens | -0.2984 | -0.2984
Frag | 2 | Methyl [-CH3] | 0.2451 | 0.4902
Frag | 7 | -CH2- [cyclic] | 0.0963 | 0.6738
Frag | 6 | -CH - [cyclic] | 0.0126 | 0.0756
Frag | 1 | -C=CH [alkenyl hydrogen] | 0.0988 | 0.0988
Frag | 1 | -C=CH [alkenyl hydrogen] | 0.0000 | 0.0000
Frag | 4 | Number of fused acyclic rings | 0.6477 | 2.5907
Frag | 1 | Four or more fused cyclic rings | -1.7279 | -1.7279
Frag | 2 | Polycyclic -CH3 (4 fused rings or more) | 0.0000 | 0.0000
L Kow| * | Log Kow = 2.50 (KowWin estimate) | 0.3073 | 0.7668
MolWt| * | Molecular Weight Parameter | | -0.7807
Const| * | Equation Constant | | -1.5371
============+============================================+=========+=========
RESULT | LOG Bio Half-Life (days) | | -0.4702
RESULT | Bio Half-Life (days) | | 0.3387
NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C |
============+============================================+=========+=========
Biotransformation Rate Constant:
kM (Rate Constant): 2.046 /day (10 gram fish)
kM (Rate Constant): 1.151 /day (100 gram fish)
kM (Rate Constant): 0.6471 /day (1 kg fish)
kM (Rate Constant): 0.3639 /day (10 kg fish)
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
Estimated Log BCF (upper trophic) = 1.423 (BCF = 26.51 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 1.423 (BAF = 26.51 L/kg wet-wt)
Estimated Log BCF (mid trophic) = 1.294 (BCF = 19.68 L/kg wet-wt)
Estimated Log BAF (mid trophic) = 1.294 (BAF = 19.68 L/kg wet-wt)
Estimated Log BCF (lower trophic) = 1.249 (BCF = 17.74 L/kg wet-wt)
Estimated Log BAF (lower trophic) = 1.249 (BAF = 17.75 L/kg wet-wt)
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
Estimated Log BCF (upper trophic) = 1.535 (BCF = 34.3 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 1.557 (BAF = 36.05 L/kg wet-wt)
BCFBAF Program (v3.01) Results:
==============================
SMILES : O=C1C(CCCCC)=C(CC)C(CCCCC)=C1CCCC
CHEM :
MOL FOR: C21 H36 O1
------------------ BCFBAF v3.01 --------------------------------
Summary Results:
Log BCF (regression-based estimate): 2.76 (BCF = 569 L/kg wet-wt)
Biotransformation Half-Life (days) : 32.4 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 5.06 (BAF = 1.15e+005 L/kg wet-wt)
Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 8.58
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 = 2.755 (BCF = 569.3 L/kg wet-wt)
===========================================================
Whole Body Primary Biotransformation Rate Estimate for Fish:
===========================================================
------+-----+--------------------------------------------+---------+---------
TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 3 | Linear C4 terminal chain [CCC-CH3] | 0.0341 | 0.1024
Frag | 1 | Ketone [-C-C(=O)-C-] | -0.1801 | -0.1801
Frag | 4 | Methyl [-CH3] | 0.2451 | 0.9804
Frag | 12 | -CH2- [linear] | 0.0242 | 0.2902
L Kow| * | Log Kow = 8.58 (KowWin estimate) | 0.3073 | 2.6357
MolWt| * | Molecular Weight Parameter | | -0.7809
Const| * | Equation Constant | | -1.5371
============+============================================+=========+=========
RESULT | LOG Bio Half-Life (days) | | 1.5107
RESULT | Bio Half-Life (days) | | 32.41
NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C |
============+============================================+=========+=========
Biotransformation Rate Constant:
kM (Rate Constant): 0.02138 /day (10 gram fish)
kM (Rate Constant): 0.01203 /day (100 gram fish)
kM (Rate Constant): 0.006762 /day (1 kg fish)
kM (Rate Constant): 0.003803 /day (10 kg fish)
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
Estimated Log BCF (upper trophic) = 2.186 (BCF = 153.4 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 5.060 (BAF = 1.149e+005 L/kg wet-wt)
Estimated Log BCF (mid trophic) = 2.329 (BCF = 213.1 L/kg wet-wt)
Estimated Log BAF (mid trophic) = 5.022 (BAF = 1.052e+005 L/kg wet-wt)
Estimated Log BCF (lower trophic) = 2.372 (BCF = 235.7 L/kg wet-wt)
Estimated Log BAF (lower trophic) = 4.998 (BAF = 9.946e+004 L/kg wet-wt)
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
Estimated Log BCF (upper trophic) = 3.188 (BCF = 1541 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 6.850 (BAF = 7.077e+006 L/kg wet-wt)
BCFBAF Program (v3.01) Results:
==============================
SMILES : O=C1C(CCCCC)=C(CC)C(CCCCC)=C1CCCC
CHEM :
MOL FOR: C21 H36 O1
MOL WT : 304.52
--------------------------------- BCFBAF v3.01 --------------------------------
Summary Results:
Log BCF (regression-based estimate): 2.76 (BCF = 569 L/kg wet-wt)
Biotransformation Half-Life (days) : 32.4 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 5.06 (BAF = 1.15e+005 L/kg wet-wt)
Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 8.58
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 = 2.755 (BCF = 569.3 L/kg wet-wt)
===========================================================
Whole Body Primary Biotransformation Rate Estimate for Fish:
===========================================================
------+-----+--------------------------------------------+---------+---------
TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 3 | Linear C4 terminal chain [CCC-CH3] | 0.0341 | 0.1024
Frag | 1 | Ketone [-C-C(=O)-C-] | -0.1801 | -0.1801
Frag | 4 | Methyl [-CH3] | 0.2451 | 0.9804
Frag | 12 | -CH2- [linear] | 0.0242 | 0.2902
L Kow| * | Log Kow = 8.58 (KowWin estimate) | 0.3073 | 2.6357
MolWt| * | Molecular Weight Parameter | | -0.7809
Const| * | Equation Constant | | -1.5371
============+============================================+=========+=========
RESULT | LOG Bio Half-Life (days) | | 1.5107
RESULT | Bio Half-Life (days) | | 32.41
NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C |
============+============================================+=========+=========
Biotransformation Rate Constant:
kM (Rate Constant): 0.02138 /day (10 gram fish)
kM (Rate Constant): 0.01203 /day (100 gram fish)
kM (Rate Constant): 0.006762 /day (1 kg fish)
kM (Rate Constant): 0.003803 /day (10 kg fish)
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
Estimated Log BCF (upper trophic) = 2.186 (BCF = 153.4 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 5.060 (BAF = 1.149e+005 L/kg wet-wt)
Estimated Log BCF (mid trophic) = 2.329 (BCF = 213.1 L/kg wet-wt)
Estimated Log BAF (mid trophic) = 5.022 (BAF = 1.052e+005 L/kg wet-wt)
Estimated Log BCF (lower trophic) = 2.372 (BCF = 235.7 L/kg wet-wt)
Estimated Log BAF (lower trophic) = 4.998 (BAF = 9.946e+004 L/kg wet-wt)
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
Estimated Log BCF (upper trophic) = 3.188 (BCF = 1541 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 6.850 (BAF = 7.077e+006 L/kg wet-wt)
BCFBAF Program (v3.01) Results:
==============================
SMILES : OCCCCC1C(=O)C(CCCCC)C(CCCCC)C1CCCCO
CHEM :
MOL FOR: C23 H44 O3
MOL WT : 368.61
--------------------------------- BCFBAF v3.01 --------------------------------
Summary Results:
Log BCF (regression-based estimate): 2.69 (BCF = 484 L/kg wet-wt)
Biotransformation Half-Life (days) : 1.81 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 2.81 (BAF = 646 L/kg wet-wt)
Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 6.66
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 = 2.685 (BCF = 484.5 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 alcohol [-OH] | -0.0616 | -0.1231
Frag | 1 | Ketone [-C-C(=O)-C-] | -0.1801 | -0.1801
Frag | 2 | Methyl [-CH3] | 0.2451 | 0.4902
Frag | 16 | -CH2- [linear] | 0.0242 | 0.3870
Frag | 4 | -CH - [cyclic] | 0.0126 | 0.0504
L Kow| * | Log Kow = 6.66 (KowWin estimate) | 0.3073 | 2.0461
MolWt| * | Molecular Weight Parameter | | -0.9452
Const| * | Equation Constant | | -1.5371
============+============================================+=========+=========
RESULT | LOG Bio Half-Life (days) | | 0.2565
RESULT | Bio Half-Life (days) | | 1.805
NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C |
============+============================================+=========+=========
Biotransformation Rate Constant:
kM (Rate Constant): 0.384 /day (10 gram fish)
kM (Rate Constant): 0.2159 /day (100 gram fish)
kM (Rate Constant): 0.1214 /day (1 kg fish)
kM (Rate Constant): 0.06829 /day (10 kg fish)
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
Estimated Log BCF (upper trophic) = 2.583 (BCF = 382.8 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 2.810 (BAF = 646.1 L/kg wet-wt)
Estimated Log BCF (mid trophic) = 2.722 (BCF = 526.6 L/kg wet-wt)
Estimated Log BAF (mid trophic) = 3.489 (BAF = 3080 L/kg wet-wt)
Estimated Log BCF (lower trophic) = 2.764 (BCF = 580.6 L/kg wet-wt)
Estimated Log BAF (lower trophic) = 3.985 (BAF = 9666 L/kg wet-wt)
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
Estimated Log BCF (upper trophic) = 4.223 (BCF = 1.671e+004 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 6.939 (BAF = 8.68e+006 L/kg wet-wt)
BCFBAF Program (v3.01) Results:
==============================
SMILES : O=C1C(CCCCC)=C(CCC=CCC)C(CCCCC)=C1CCCCC
CHEM :
MOL FOR: C26 H44 O1
MOL WT : 372.64
--------------------------------- BCFBAF v3.01 --------------------------------
Summary Results:
Log BCF (regression-based estimate): 1.66 (BCF = 45.4 L/kg wet-wt)
Biotransformation Half-Life (days) : 213 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 4.17 (BAF = 1.47e+004 L/kg wet-wt)
Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 10.82
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 = 1.658 (BCF = 45.45 L/kg wet-wt)
===========================================================
Whole Body Primary Biotransformation Rate Estimate for Fish:
===========================================================
------+-----+--------------------------------------------+---------+---------
TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 4 | Linear C4 terminal chain [CCC-CH3] | 0.0341 | 0.1365
Frag | 1 | Ketone [-C-C(=O)-C-] | -0.1801 | -0.1801
Frag | 4 | Methyl [-CH3] | 0.2451 | 0.9804
Frag | 15 | -CH2- [linear] | 0.0242 | 0.3628
Frag | 2 | -C=CH [alkenyl hydrogen] | 0.0988 | 0.1977
Frag | 2 | -C=CH [alkenyl hydrogen] | 0.0000 | 0.0000
L Kow| * | Log Kow = 10.82 (KowWin estimate) | 0.3073 | 3.3243
MolWt| * | Molecular Weight Parameter | | -0.9556
Const| * | Equation Constant | | -1.5371
============+============================================+=========+=========
RESULT | LOG Bio Half-Life (days) | | 2.3290
RESULT | Bio Half-Life (days) | | 213.3
NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C |
============+============================================+=========+=========
Biotransformation Rate Constant:
kM (Rate Constant): 0.003249 /day (10 gram fish)
kM (Rate Constant): 0.001827 /day (100 gram fish)
kM (Rate Constant): 0.001028 /day (1 kg fish)
kM (Rate Constant): 0.0005778 /day (10 kg fish)
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
Estimated Log BCF (upper trophic) = 0.717 (BCF = 5.213 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 4.166 (BAF = 1.466e+004 L/kg wet-wt)
Estimated Log BCF (mid trophic) = 0.850 (BCF = 7.074 L/kg wet-wt)
Estimated Log BAF (mid trophic) = 3.850 (BAF = 7080 L/kg wet-wt)
Estimated Log BCF (lower trophic) = 0.891 (BCF = 7.78 L/kg wet-wt)
Estimated Log BAF (lower trophic) = 3.621 (BAF = 4181 L/kg wet-wt)
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
Estimated Log BCF (upper trophic) = 1.141 (BCF = 13.85 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 4.818 (BAF = 6.58e+004 L/kg wet-wt)
BCFBAF Program (v3.01) Results:
==============================
SMILES : O=C2C(=CC=C2CCCCC)CCC=COCCCCCC1=CC(CCCCC)=CC1(=O)
CHEM :
MOL FOR: C29 H42 O3
MOL WT : 438.66
--------------------------------- BCFBAF v3.01 --------------------------------
Summary Results:
Log BCF (regression-based estimate): 2.68 (BCF = 479 L/kg wet-wt)
Biotransformation Half-Life (days) : 14.2 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 4.10 (BAF = 1.25e+004 L/kg wet-wt)
Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 8.73
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 = 2.680 (BCF = 478.7 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 | 1 | Aliphatic ether [C-O-C] | -0.0232 | -0.0232
Frag | 2 | Ketone [-C-C(=O)-C-] | -0.1801 | -0.3601
Frag | 2 | Methyl [-CH3] | 0.2451 | 0.4902
Frag | 15 | -CH2- [linear] | 0.0242 | 0.3628
Frag | 6 | -C=CH [alkenyl hydrogen] | 0.0988 | 0.5931
Frag | 6 | -C=CH [alkenyl hydrogen] | 0.0000 | 0.0000
L Kow| * | Log Kow = 8.73 (KowWin estimate) | 0.3073 | 2.6829
MolWt| * | Molecular Weight Parameter | | -1.1249
Const| * | Equation Constant | | -1.5371
============+============================================+=========+=========
RESULT | LOG Bio Half-Life (days) | | 1.1520
RESULT | Bio Half-Life (days) | | 14.19
NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C |
============+============================================+=========+=========
Biotransformation Rate Constant:
kM (Rate Constant): 0.04885 /day (10 gram fish)
kM (Rate Constant): 0.02747 /day (100 gram fish)
kM (Rate Constant): 0.01545 /day (1 kg fish)
kM (Rate Constant): 0.008686 /day (10 kg fish)
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
Estimated Log BCF (upper trophic) = 1.707 (BCF = 50.91 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 4.097 (BAF = 1.249e+004 L/kg wet-wt)
Estimated Log BCF (mid trophic) = 1.845 (BCF = 70 L/kg wet-wt)
Estimated Log BAF (mid trophic) = 4.294 (BAF = 1.967e+004 L/kg wet-wt)
Estimated Log BCF (lower trophic) = 1.888 (BCF = 77.19 L/kg wet-wt)
Estimated Log BAF (lower trophic) = 4.417 (BAF = 2.61e+004 L/kg wet-wt)
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
Estimated Log BCF (upper trophic) = 3.075 (BCF = 1188 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 6.749 (BAF = 5.616e+006 L/kg wet-wt)
BCFBAF Program (v3.01) Results:
==============================
SMILES : O=C1C(=CC(CCCC=C)=C1CCCCC)CCCC=C
CHEM :
MOL FOR: C20 H30 O1
MOL WT : 286.46
--------------------------------- BCFBAF v3.01 --------------------------------
Summary Results:
Log BCF (regression-based estimate): 3.16 (BCF = 1.44e+003 L/kg wet-wt)
Biotransformation Half-Life (days) : 14 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 4.80 (BAF = 6.34e+004 L/kg wet-wt)
Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 7.76
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 = 3.157 (BCF = 1436 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 | Ketone [-C-C(=O)-C-] | -0.1801 | -0.1801
Frag | 1 | Methyl [-CH3] | 0.2451 | 0.2451
Frag | 10 | -CH2- [linear] | 0.0242 | 0.2419
Frag | 7 | -C=CH [alkenyl hydrogen] | 0.0988 | 0.6919
Frag | 7 | -C=CH [alkenyl hydrogen] | 0.0000 | 0.0000
L Kow| * | Log Kow = 7.76 (KowWin estimate) | 0.3073 | 2.3837
MolWt| * | Molecular Weight Parameter | | -0.7346
Const| * | Equation Constant | | -1.5371
============+============================================+=========+=========
RESULT | LOG Bio Half-Life (days) | | 1.1450
RESULT | Bio Half-Life (days) | | 13.96
NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C |
============+============================================+=========+=========
Biotransformation Rate Constant:
kM (Rate Constant): 0.04964 /day (10 gram fish)
kM (Rate Constant): 0.02792 /day (100 gram fish)
kM (Rate Constant): 0.0157 /day (1 kg fish)
kM (Rate Constant): 0.008828 /day (10 kg fish)
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
Estimated Log BCF (upper trophic) = 2.615 (BCF = 412.4 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 4.802 (BAF = 6.344e+004 L/kg wet-wt)
Estimated Log BCF (mid trophic) = 2.759 (BCF = 573.7 L/kg wet-wt)
Estimated Log BAF (mid trophic) = 5.008 (BAF = 1.019e+005 L/kg wet-wt)
Estimated Log BCF (lower trophic) = 2.802 (BCF = 634.5 L/kg wet-wt)
Estimated Log BAF (lower trophic) = 5.135 (BAF = 1.364e+005 L/kg wet-wt)
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
Estimated Log BCF (upper trophic) = 3.672 (BCF = 4695 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 7.147 (BAF = 1.402e+007 L/kg wet-wt)
Description of key information
The estimation of the bioaccumulation of the components by QSAR (EpiSuite v4.11, US EPA, 2012; BCFBAF v3.01) resulted in values ranging from 20.57 to 2297 L/kg for the single components and a weighted mean of 435 L/kg.
The composition of the UVCB substance as provided in Iuclid section 1.2 has been taken into consideration. Therefore, this prediction is considered adequate and relevant to adapt the standard information requirement of REACh Regulation Annex IX, Section 9.3.2
Key value for chemical safety assessment
- BCF (aquatic species):
- 435 L/kg ww
Additional information
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
