Quaternary ammonium compounds, C12-14 (even numbered) alkyl(hydroxyethyl)dimethyl, C12 alkylbis(hydroxyethyl)methyl, chlorides and amines, C12-14 (even numbered) alkyldimethyl, chlorides

Bioaccumulation: aquatic / sediment

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

bioaccumulation in aquatic species: fish

Type of information:

read-across based on grouping of substances (category approach)

Adequacy of study:

key study

Study period:

1989

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

guideline study

Remarks:

KL2 due to RA

Qualifier:

according to guideline

Guideline:

EPA OPP 165-4 (Laboratory Studies of Pesticide Accumulation in Fish)

Deviations:

no

GLP compliance:

yes

Radiolabelling:

yes

Details on sampling:

- A stock solution of 2.4 mg/mL was formulated by mixing radiolabeled test substance with unlabeled test substance and diluting with water.
- Following dilution with unlabeled test substance, the percent radiolabeled test substance in the mixture was 0.337 or 0.00337 as a decimal. On a combined test substance basis (both labeled and unlabeled) the calculated specific activity was 227013 dpmug x 0.00337 = 765.03 dpm/ug

Test organisms (species):

Lepomis macrochirus

Details on test organisms:

Test organism:
- Common name: Bluegill
- Strain: SLS Lot 88A9
- Source: Froma culture maintained at Springborn Life Sciences, Inc.
- Length at study initiation (lenght definition, mean, range and SD): 65 mm
- Weight at study initiation (mean and range, SD): 3.6g
- Health status: Normal and healthy
- Frequency: Daily

Acclimation:
- Acclimation period: 14d prior to test initiation
- Acclimation conditions (same as test or not): Yes
- Type and amount of food: Dry pelleted food, ad libitum, daily throughout the 14d period, except 24h before testing.

Route of exposure:

aqueous

Test type:

flow-through

Water / sediment media type:

natural water: freshwater

Total exposure / uptake duration:

ca. 35 d

Total depuration duration:

ca. 21 d

Hardness:

22-32 mg/L CaCO3

Test temperature:

16-21°C

pH:

6.7-7.6

Dissolved oxygen:

6.2 -10.1 mg/L (64-94% of saturation)

Details on test conditions:

Test system
- Test vessel: 76 x 40 x 30 cm aquaria
- Type (delete if not applicable): Open
- Material, size, headspace, fill volume: 75L
- Renewal rate of test solution (frequency/flow rate): 4-4.7 tank volume replacements/d; 2L water to each aquaria at an average rate of 375 times/d
- No. of organisms per vessel: 190
- Biomass loading rate: 0.91 g/L/day

Test medium / Water parameters:
- Source/preparation of dilution water: Dilution water used for this test was from the same source as the water which flowed into the fish holding tank and was characterised weekly.
- Alkalinity: 21-24 mg/L CaCO3
- Conductance: 100-130 umhos/cm

Other test conditions:
- Photoperiod: 16h light/ 8h dark

Sampling period:
- To monitor initial concentration of 14C residues in water: 5 mL of samples were collected on Days 4, 3, 2, and 1 before introduction of fish
- To monitor concentration of 14C residues in water during the test: 5 mL of samples were collected on Days 1, 3, 7, 8, 9, 10, 14, 21, 23, 28 and 35 of exposure
- To quantify the accumulation and elimination of 14C residues in the edible, non-edible tissue of fish: 5 fish were collected, eviscerated and filleted on Day 1, 3, 7, 10, 14, 21, 28 and 35 of exposure.
- To quantify background 14C residues of test substance: 5 control fish were also collected, eviscerated and filleted on Day 35 of exposure and Day 21 of depuration.
- To estimate the half-life of the accumulated 14C residue present in the fish during depuration period: Water and tissue samples were collected from the tankon Day 1, 3, 7, 10, 14, 16 and 21 of depuration. Five fish were collected at each interval for analysis.

Others:
- Steady state was determined by measuring 14C residue conc. for 3 consecutive sampling intervals.
- After 35d of exposure, 35 of remaining fish in the treatment aquarium were transferred to a clean aquarium into which untreated dilution water was introduced at a rate equal to flow rate during exposure.
- Triplicate edible fish tissue samples from Day 35 of exposure were prepared for a hexane and methanol extraction procedure.
- To estimate the amount of 14C residues bound to the external surface of the skin of fish: 10 fish were removed after 35 d of exposure, eviscerated, filleted and the muscle portions were scraped off the skin. The skin portions were subsequently combustible to determine the residue conc. of the test substance.

Nominal and measured concentrations:

Nominal concentration: 0.05 mg/L
Measured concentration: 0.076 mg/L

Details on estimation of bioconcentration:

BCF factors for edible, non-edible and whole body fish tissue were determined by dividing the mean measured equilibrium 14C tissue concentration for each tissue type by the mean measured water concentration for the entire exposure period. For comparison, an additonal method of calculating BCF factors wher the ratio of the uptake constant (Ku) to the depuration constant (Kd) was utilized. i.e.,
BCF = Ku/Kd

Key result

Type:

BCF

Value:

79 dimensionless

Basis:

whole body w.w.

Calculation basis:

other: mean

Remarks on result:

other: predicted BCF (calculated using uptake and depuration constants) = 110

Remarks:

conc. in environment / dose: 0.076 mg/L

Key result

Type:

BCF

Value:

160 dimensionless

Basis:

non-edible fraction

Calculation basis:

other: mean

Remarks on result:

other: predicted BCF = 190

Remarks:

conc. in environment / dose: 0.076 mg/L

Key result

Type:

BCF

Value:

33 dimensionless

Basis:

edible fraction

Calculation basis:

other: mean

Remarks on result:

other: predicted BCF = 50

Remarks:

conc. in environment / dose: 0.076 mg/L

Key result

Elimination:

yes

Parameter:

DT50

Depuration time (DT):

21 d

Details on results:

- Mortality of test organisms: two treated fish (in a population of 190) died
- Behavioural abnormalities: None

Exposure phase:
- The mean 14C residues measured in the edible tissue reached steady state on Day 14 and remained relatively constant throughout the remainder of the exposure (mean range 2.10-3.36 mg/kg).
- Mean steady state conc. in edible tissue and mean conc. in the water during the period 0-35d: 2.54±0.67 mg/kg and 0.076±0.024 mg/L. The mean steady state BCF factor in the edible tissue during the 35d of exposure was determined to be 33X.
- The mean 14C residues measured in the non-edible tissue reached steady state on Day 14 and ranged from 11-13 mg/kg during the remainder of the 35-d exposure.
- Mean steady state in non-edible tissue and mean conc. in the water during the period 0-35 d: 12±2.3 mg/kg and 0.076±0.024 mg/L. The mean steady state BCF factor in the non-edible tissue during the 35d of exposure was determined to be 160X.
- The mean steady state conc. of 14C residue conc. in whole fish and mean conc. in the water during the period 0.35 d: 6±1.5 mg/kg and 0.076±0.024 mg/L.. The mean steady state BCF factor in the whole body of fish during the 35d of exposure was determined to be 79X.
- The residues in control were below the detectable level; small residues seen were due to contamination.
- Analytical results of the polar (methanol) solvent and non-polar (hexane) solvent extractions of edible tissue samples revealed 11% of the 14C residues accumulated in the exposure were extractable with methanol, 2.4% with hexane and 75% were not extractable with either solvent.

Depuration phase:
- Analyses of the tissues during the depuration phase indicated that in each case there was a continuous elimination of 14C residues from the respective tissues over the course of the 21d depuration period.
- Concentration of 14C residues present in the water of the depuration aquarium remained <= 0.014 mg/L, the limit of radiometric detection throughout the 21d depuration period.
- Half-life for non-edible tissue was: Between Days 14 and 21. By Day 21, the fish had eliminated 29%, 60% and 44% of the 14C residues that had been present on the last day of exposure on each of the tissues (i.e., edible, non-edible and whole body tissues respectively).
- Half-life based on model calculations (using 1st order kinetics) were: 16, 10 and 12d for edible, non-edible and whole body tissues respectively.
- The conc. of the residual test substance on the skin was observed to be higher than those found in the total edible tissue (skin and muscle combined) indicating significant binding of the test substance to skin and scales of fish.

Given the known strong affinity for the cationic compounds like the test substance to bind to essentially all surfaces, a logical explanation for the observed slow depuration is that the 14C residues are strongly bound to surfaces exposed to the treated water, e.g., gills, skin and intestine. The phenomenon has been clearly demonstrated with other quarternary ammonium compounds.

Validity criteria fulfilled:

not specified

Conclusions:

Under the study conditions, the whole body BCF of the read across substance was determined to be 79, indicating low potential to bioaccumulate.

Executive summary:

A study was conducted to determine the aquatic bioaccumulation of the read across substance, C12 -16 ADBAC (30.64% active; 98.9% radiolabeled purity) in Lepomis macrochirus (bluegill fish) under flow-through conditions, according to EPA OPP 165-4, in compliance with GLP. The blue gill fish were continuously exposed to a nominal concentration of 0.050 mg/L of the read across substance (equivalent to a measured concentration of 0.076 mg/L) in well water for 35 days, followed by transfer of 35 fish into flowing uncontaminated water for a 21-d depuration period. Sampling was carried out on Days 0, 1, 3, 7, 9, 10, 14, 21, 23, 28 and 35 for the exposure period and Days 1, 3, 7, 10, 14 and 21 for the depuration period. Water samples were collected on Day 8 of the exposure period and Day 16 of the depuration for analytic determination of the read across substance concentration. Radiometric analyses of the water and selected fish tissues revealed that the mean steady state bioconcentration factor (BCF) in the edible, non-edible and whole-body fish tissue during the 35 days of exposure to be 33, 160 and 79 L/kg. The half-life for non-edible tissue was attained between Days 14 and 21, while it could not be reached for the edible and whole-body fish tissues by the end of 21-d depuration period. By Day 21 of the depuration period, the 14C residues present on the last day of exposure in the edible, non-edible and whole-body fish tissues had been eliminated by 29, 60 and 44% respectively. Analysis of skin tissue after 35 d of exposure showed residue levels somewhat higher than those observed for edible tissue at the same sampling period, indicating that there is likely significant binding of 14C-ADBAC to the skins and scales of exposed bluegill, as expected behaviour of cationic surfactants. Under the conditions of the study, the whole body BCF of the read across substance was determined to be 79, indicating low potential to bioaccumulate (Fackler, 1989). Based on the results of the read across study, a similar low bioaccumulation potential is expected for the test substance.

Reference 2

Endpoint:

bioaccumulation in aquatic species: fish

Type of information:

(Q)SAR

Adequacy of study:

supporting study

Study period:

14 Jan 2020

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

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:

The Bioconcentration factor (BCF) value was predicted for the test substance using BCFBAF v3.02 program of EPI Suite v 4.11. Since the test substance is an UVCB containing ionic and non-ionic constituents, the BCF values were predicted using regression-based and Arnot-Gobas BAF-BCF models respectively and using SMILES codes as the input parameter.

Justification for method:

other:

Details on estimation of bioconcentration:

The Bioconcentration factor (BCF) value was calculated for the test substance using BCFBAF v3.02 program of EPI Suite v 4.11. Since the test substance is an UVCB containing ionic and non-ionic constituents, the BCF values were predicted using regression-based and Arnot-Gobas BAF-BCF models respectively and using SMILES codes as the input parameter.

Key result

Type:

BCF

Value:

ca. 70.8 - ca. 441.5 other: L/kg ww

Basis:

whole body w.w.

Calculation basis:

other: regression-based method and Arnot-gobas based method for ionic and non-ionic respectively

Remarks on result:

other: low bioaccumulation potential

Predicted value:

The estimated BCF values for the different constituents using the regression-based equation and Arnot-Gobas methods were as follows:

SMILES	Constituents/Carbon chain length	Concentration range (%)	BCF (L/kg wet-wt) BCFBAF (regression based)	BCF (L/kg wet-wt) BCFBAF (Arnot-Gobas methodology based)	Domain evaluation
C(CCCCCCCCCCC)N{+}(C)(C)Cl{-}	C12 DMAC	≥20-≤40	70.8	-	MW, Log KOW (ID)
C(CCCCCCCCCCCCC)N{+}(C)(C)Cl{-}	C14 DMAC	≥5-≤15	70.8	-	MW, Log KOW (ID)
C(CCCCCCCCCCCCCCC)N{+}(C)(C)Cl{-}	C16 DMAC	<5	70.8	-	MW, Log KOW (ID)
[Cl-].CCCCCCCCCCCC[N+](C)(C)CCO	C12 HEDMAC	≥25-≤50	70.8	-	MW, Log KOW (ID)
[Cl-].CCCCCCCCCCCCCC[N+](C)(C)CCO	C14 HEDMAC	≥10-≤20	70.8	-	MW, Log KOW (ID)
[Cl-].CCCCCCCCCCCCCCCC[N+](C)(C)CCO	C16 HEDMAC	<5	70.8	-	MW, Log KOW (ID)
[Cl-].CCCCCCCCCCCC[N+](C)(CCO)CCO	C12 bis-HEMAC	<15	70.8	-	MW, Log KOW (ID)
[Cl-].CCCCCCCCCCCCCC[N+](C)(CCO)CCO	C14 bis-HEMAC	<5	70.8	-	MW, Log KOW (ID)
CCCCCCCCCCCCN(C)C	C12-14 dimethylamine	<1	-	275.3	MW, Log KOW, Corr. Fac (ID)
CCCCCCCCCCCCO	Alcohol, C12-16	<3	-	441.5	MW, Log KOW, Corr. Fac (ID)
CCCCCCCCCCCCCOCCO	Alcohol, C12-16, ethoxylared, 1EO	<5	-	321.1	MW, Log KOW, Corr. Fac (ID)

Details on result
C12 DMAC	SMILES : C(CCCCCCCCCCC)N(C)(C)CL	Domain evaluation
	CHEM  :
	MOL FOR: C14 H31 CL1 N1	MW	Max
	MOL WT : 248.86	ID	991.8
	--------------------------------- BCFBAF v3.01 --------------------------------
	Summary Results:
	Log BCF (regression-based estimate): 1.85 (BCF = 70.8 L/kg wet-wt)
	Biotransformation Half-Life (days) : 0.117 (normalized to 10 g fish)
	Log BAF (Arnot-Gobas upper trophic): 0.12 (BAF = 1.3 L/kg wet-wt)
	=============================
	BCF (Bioconcentration Factor):
	=============================	log Kow	Max
	Log Kow (estimated) : 0.67	ID	11.26
	Log Kow (experimental): not available from database
	Log Kow used by BCF estimates: 0.67
	Equation Used to Make BCF estimate:
	Log BCF = 1.85 (Ionic; 11 or more -CH2- groups)
	Estimated Log BCF = 1.850 (BCF = 70.79 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 | 3 | Methyl [-CH3]                           | 0.2451 | 0.7353
	Frag | 11 | -CH2- [linear]                          | 0.0242 | 0.2661
	Frag | 1 | Quaternary amine                         | 0.0000 | 0.0000
	L Kow| * | Log Kow =  0.67 (KowWin estimate)       | 0.3073 | 0.2069
	MolWt| * | Molecular Weight Parameter               |        | -0.6382
	Const| * | Equation Constant                        |        | -1.5371
	============+============================================+=========+=========
	RESULT  |       LOG Bio Half-Life (days)           |        | -0.9329
	RESULT  |           Bio Half-Life (days)           |        | 0.1167
	NOTE    | Bio Half-Life Normalized to 10 g fish at 15 deg C  |
	============+============================================+=========+=========
	Biotransformation Rate Constant:
	kM (Rate Constant): 5.939 /day (10 gram fish)
	kM (Rate Constant): 3.34 /day (100 gram fish)
	kM (Rate Constant): 1.878 /day (1 kg fish)
	kM (Rate Constant): 1.056 /day (10 kg fish)
	Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
	Estimated Log BCF (upper trophic) = 0.115 (BCF = 1.305 L/kg wet-wt)
	Estimated Log BAF (upper trophic) = 0.115 (BAF = 1.305 L/kg wet-wt)
	Estimated Log BCF (mid trophic)  = 0.088 (BCF = 1.224 L/kg wet-wt)
	Estimated Log BAF (mid trophic)  = 0.088 (BAF = 1.224 L/kg wet-wt)
	Estimated Log BCF (lower trophic) = 0.079 (BCF = 1.2 L/kg wet-wt)
	Estimated Log BAF (lower trophic) = 0.079 (BAF = 1.2 L/kg wet-wt)
	Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
	Estimated Log BCF (upper trophic) = 0.145 (BCF = 1.397 L/kg wet-wt)
	Estimated Log BAF (upper trophic) = 0.147 (BAF = 1.404 L/kg wet-wt)
C14 DMAC	SMILES : C(CCCCCCCCCCCCC)N(C)(C)CL
	CHEM  :
	MOL FOR: C16 H35 CL1 N1	MW	Max
	MOL WT : 276.92	ID	991.8
	--------------------------------- BCFBAF v3.01 --------------------------------
	Summary Results:
	Log BCF (regression-based estimate): 1.85 (BCF = 70.8 L/kg wet-wt)
	Biotransformation Half-Life (days) : 0.222 (normalized to 10 g fish)
	Log BAF (Arnot-Gobas upper trophic): 0.70 (BAF = 5.05 L/kg wet-wt)
	=============================
	BCF (Bioconcentration Factor):
	=============================	log Kow	Max
	Log Kow (estimated) : 1.66	ID	11.26
	Log Kow (experimental): not available from database
	Log Kow used by BCF estimates: 1.66
	Equation Used to Make BCF estimate:
	Log BCF = 1.85 (Ionic; 11 or more -CH2- groups)
	Estimated Log BCF = 1.850 (BCF = 70.79 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 | 3 | Methyl [-CH3]                           | 0.2451 | 0.7353
	Frag | 13 | -CH2- [linear]                          | 0.0242 | 0.3144
	Frag | 1 | Quaternary amine                         | 0.0000 | 0.0000
	L Kow| * | Log Kow =  1.66 (KowWin estimate)       | 0.3073 | 0.5087
	MolWt| * | Molecular Weight Parameter               |        | -0.7101
	Const| * | Equation Constant                        |        | -1.5371
	============+============================================+=========+=========
	RESULT  |       LOG Bio Half-Life (days)           |        | -0.6546
	RESULT  |           Bio Half-Life (days)           |        | 0.2215
	NOTE    | Bio Half-Life Normalized to 10 g fish at 15 deg C  |
	============+============================================+=========+=========
	Biotransformation Rate Constant:
	kM (Rate Constant): 3.129 /day (10 gram fish)
	kM (Rate Constant): 1.759 /day (100 gram fish)
	kM (Rate Constant): 0.9894 /day (1 kg fish)
	kM (Rate Constant): 0.5564 /day (10 kg fish)
	Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
	Estimated Log BCF (upper trophic) = 0.703 (BCF = 5.048 L/kg wet-wt)
	Estimated Log BAF (upper trophic) = 0.703 (BAF = 5.048 L/kg wet-wt)
	Estimated Log BCF (mid trophic)  = 0.581 (BCF = 3.809 L/kg wet-wt)
	Estimated Log BAF (mid trophic)  = 0.581 (BAF = 3.809 L/kg wet-wt)
	Estimated Log BCF (lower trophic) = 0.543 (BCF = 3.49 L/kg wet-wt)
	Estimated Log BAF (lower trophic) = 0.543 (BAF = 3.49 L/kg wet-wt)
	Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
	Estimated Log BCF (upper trophic) = 0.758 (BCF = 5.729 L/kg wet-wt)
	Estimated Log BAF (upper trophic) = 0.765 (BAF = 5.818 L/kg wet-wt)
C16 DMAC	SMILES : C(CCCCCCCCCCCCCCC)N(C)(C)CL
	CHEM  :
	MOL FOR: C18 H39 CL1 N1	MW	Max
	MOL WT : 304.97	ID	991.8
	--------------------------------- BCFBAF v3.01 --------------------------------
	Summary Results:
	Log BCF (regression-based estimate): 1.85 (BCF = 70.8 L/kg wet-wt)
	Biotransformation Half-Life (days) : 0.42 (normalized to 10 g fish)
	Log BAF (Arnot-Gobas upper trophic): 1.56 (BAF = 36.1 L/kg wet-wt)
	=============================
	BCF (Bioconcentration Factor):
	=============================	log Kow	Max
	Log Kow (estimated) : 2.64	ID	11.26
	Log Kow (experimental): not available from database
	Log Kow used by BCF estimates: 2.64
	Equation Used to Make BCF estimate:
	Log BCF = 1.85 (Ionic; 11 or more -CH2- groups)
	Estimated Log BCF = 1.850 (BCF = 70.79 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 | 3 | Methyl [-CH3]                           | 0.2451 | 0.7353
	Frag | 15 | -CH2- [linear]                          | 0.0242 | 0.3628
	Frag | 1 | Quaternary amine                         | 0.0000 | 0.0000
	L Kow| * | Log Kow =  2.64 (KowWin estimate)       | 0.3073 | 0.8106
	MolWt| * | Molecular Weight Parameter               |        | -0.7820
	Const| * | Equation Constant                        |        | -1.5371
	============+============================================+=========+=========
	RESULT  |       LOG Bio Half-Life (days)           |        | -0.3763
	RESULT  |           Bio Half-Life (days)           |        | 0.4205
	NOTE    | Bio Half-Life Normalized to 10 g fish at 15 deg C  |
	============+============================================+=========+=========
	Biotransformation Rate Constant:
	kM (Rate Constant): 1.648 /day (10 gram fish)
	kM (Rate Constant): 0.927 /day (100 gram fish)
	kM (Rate Constant): 0.5213 /day (1 kg fish)
	kM (Rate Constant): 0.2931 /day (10 kg fish)
	Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
	Estimated Log BCF (upper trophic) = 1.557 (BCF = 36.09 L/kg wet-wt)
	Estimated Log BAF (upper trophic) = 1.557 (BAF = 36.09 L/kg wet-wt)
	Estimated Log BCF (mid trophic)  = 1.428 (BCF = 26.81 L/kg wet-wt)
	Estimated Log BAF (mid trophic)  = 1.428 (BAF = 26.82 L/kg wet-wt)
	Estimated Log BCF (lower trophic) = 1.383 (BCF = 24.16 L/kg wet-wt)
	Estimated Log BAF (lower trophic) = 1.384 (BAF = 24.18 L/kg wet-wt)
	Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
	Estimated Log BCF (upper trophic) = 1.674 (BCF = 47.25 L/kg wet-wt)
	Estimated Log BAF (upper trophic) = 1.702 (BAF = 50.39 L/kg wet-wt)
C12 HEDMAC	SMILES : CCCCCCCCCCCCN(CL)(C)(C)CCO
	CHEM  :
	MOL FOR: C16 H36 CL1 N1 O1	MW	Max
	MOL WT : 293.92	ID	991.8
	--------------------------------- BCFBAF v3.01 --------------------------------
	Summary Results:
	Log BCF (regression-based estimate): 1.85 (BCF = 70.8 L/kg wet-wt)
	Biotransformation Half-Life (days) : 0.0642 (normalized to 10 g fish)
	Log BAF (Arnot-Gobas upper trophic): 0.01 (BAF = 1.03 L/kg wet-wt)
	=============================
	BCF (Bioconcentration Factor):
	=============================	log Kow	Max
	Log Kow (estimated) : 0.25	ID	11.26
	Log Kow (experimental): not available from database
	Log Kow used by BCF estimates: 0.25
	Equation Used to Make BCF estimate:
	Log BCF = 1.85 (Ionic; 11 or more -CH2- groups)
	Estimated Log BCF = 1.850 (BCF = 70.79 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 | 3 | Methyl [-CH3]                           | 0.2451 | 0.7353
	Frag | 13 | -CH2- [linear]                          | 0.0242 | 0.3144
	Frag | 1 | Quaternary amine                         | 0.0000 | 0.0000
	L Kow| * | Log Kow =  0.25 (KowWin estimate)       | 0.3073 | 0.0758
	MolWt| * | Molecular Weight Parameter               |        | -0.7537
	Const| * | Equation Constant                        |        | -1.5371
	============+============================================+=========+=========
	RESULT  |       LOG Bio Half-Life (days)           |        | -1.1927
	RESULT  |           Bio Half-Life (days)           |        | 0.06417
	NOTE    | Bio Half-Life Normalized to 10 g fish at 15 deg C  |
	============+============================================+=========+=========
	Biotransformation Rate Constant:
	kM (Rate Constant): 10.8 /day (10 gram fish)
	kM (Rate Constant): 6.074 /day (100 gram fish)
	kM (Rate Constant): 3.416 /day (1 kg fish)
	kM (Rate Constant): 1.921 /day (10 kg fish)
	Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
	Estimated Log BCF (upper trophic) = 0.012 (BCF = 1.028 L/kg wet-wt)
	Estimated Log BAF (upper trophic) = 0.012 (BAF = 1.028 L/kg wet-wt)
	Estimated Log BCF (mid trophic)  = 0.014 (BCF = 1.034 L/kg wet-wt)
	Estimated Log BAF (mid trophic)  = 0.014 (BAF = 1.034 L/kg wet-wt)
	Estimated Log BCF (lower trophic) = 0.014 (BCF = 1.032 L/kg wet-wt)
	Estimated Log BAF (lower trophic) = 0.014 (BAF = 1.032 L/kg wet-wt)
	Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
	Estimated Log BCF (upper trophic) = 0.034 (BCF = 1.082 L/kg wet-wt)
	Estimated Log BAF (upper trophic) = 0.035 (BAF = 1.084 L/kg wet-wt)
C14 HEDMAC
	SMILES : CCCCCCCCCCCCCCN(CL)(C)(C)CCO
	CHEM  :
	MOL FOR: C18 H40 CL1 N1 O1	MW	Max
	MOL WT : 321.98	ID	991.8
	--------------------------------- BCFBAF v3.01 --------------------------------
	Summary Results:
	Log BCF (regression-based estimate): 1.85 (BCF = 70.8 L/kg wet-wt)
	Biotransformation Half-Life (days) : 0.122 (normalized to 10 g fish)
	Log BAF (Arnot-Gobas upper trophic): 0.37 (BAF = 2.35 L/kg wet-wt)
	=============================
	BCF (Bioconcentration Factor):
	=============================	log Kow	Max
	Log Kow (estimated) : 1.23	ID	11.26
	Log Kow (experimental): not available from database
	Log Kow used by BCF estimates: 1.23
	Equation Used to Make BCF estimate:
	Log BCF = 1.85 (Ionic; 11 or more -CH2- groups)
	Estimated Log BCF = 1.850 (BCF = 70.79 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 | 3 | Methyl [-CH3]                           | 0.2451 | 0.7353
	Frag | 15 | -CH2- [linear]                          | 0.0242 | 0.3628
	Frag | 1 | Quaternary amine                         | 0.0000 | 0.0000
	L Kow| * | Log Kow =  1.23 (KowWin estimate)       | 0.3073 | 0.3777
	MolWt| * | Molecular Weight Parameter               |        | -0.8257
	Const| * | Equation Constant                        |        | -1.5371
	============+============================================+=========+=========
	RESULT  |       LOG Bio Half-Life (days)           |        | -0.9143
	RESULT  |           Bio Half-Life (days)           |        | 0.1218
	NOTE    | Bio Half-Life Normalized to 10 g fish at 15 deg C  |
	============+============================================+=========+=========
	Biotransformation Rate Constant:
	kM (Rate Constant): 5.691 /day (10 gram fish)
	kM (Rate Constant): 3.2 /day (100 gram fish)
	kM (Rate Constant): 1.8 /day (1 kg fish)
	kM (Rate Constant): 1.012 /day (10 kg fish)
	Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
	Estimated Log BCF (upper trophic) = 0.372 (BCF = 2.354 L/kg wet-wt)
	Estimated Log BAF (upper trophic) = 0.372 (BAF = 2.354 L/kg wet-wt)
	Estimated Log BCF (mid trophic)  = 0.296 (BCF = 1.975 L/kg wet-wt)
	Estimated Log BAF (mid trophic)  = 0.296 (BAF = 1.975 L/kg wet-wt)
	Estimated Log BCF (lower trophic) = 0.272 (BCF = 1.871 L/kg wet-wt)
	Estimated Log BAF (lower trophic) = 0.272 (BAF = 1.871 L/kg wet-wt)
	Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
	Estimated Log BCF (upper trophic) = 0.432 (BCF = 2.705 L/kg wet-wt)
	Estimated Log BAF (upper trophic) = 0.436 (BAF = 2.732 L/kg wet-wt)
C16 HEDMAC	SMILES : CCCCCCCCCCCCCCCCN(CL)(C)(C)CCO
	CHEM  :
	MOL FOR: C20 H44 CL1 N1 O1	MW	Max
	MOL WT : 350.03	ID	991.8
	--------------------------------- BCFBAF v3.01 --------------------------------
	Summary Results:
	Log BCF (regression-based estimate): 1.85 (BCF = 70.8 L/kg wet-wt)
	Biotransformation Half-Life (days) : 0.231 (normalized to 10 g fish)
	Log BAF (Arnot-Gobas upper trophic): 1.16 (BAF = 14.4 L/kg wet-wt)
	=============================
	BCF (Bioconcentration Factor):
	=============================	log Kow	Max
	Log Kow (estimated) : 2.21	ID	11.26
	Log Kow (experimental): not available from database
	Log Kow used by BCF estimates: 2.21
	Equation Used to Make BCF estimate:
	Log BCF = 1.85 (Ionic; 11 or more -CH2- groups)
	Estimated Log BCF = 1.850 (BCF = 70.79 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 | 3 | Methyl [-CH3]                           | 0.2451 | 0.7353
	Frag | 17 | -CH2- [linear]                          | 0.0242 | 0.4112
	Frag | 1 | Quaternary amine                         | 0.0000 | 0.0000
	L Kow| * | Log Kow =  2.21 (KowWin estimate)       | 0.3073 | 0.6796
	MolWt| * | Molecular Weight Parameter               |        | -0.8976
	Const| * | Equation Constant                        |        | -1.5371
	============+============================================+=========+=========
	RESULT  |       LOG Bio Half-Life (days)           |        | -0.6360
	RESULT  |           Bio Half-Life (days)           |        | 0.2312
	NOTE    | Bio Half-Life Normalized to 10 g fish at 15 deg C  |
	============+============================================+=========+=========
	Biotransformation Rate Constant:
	kM (Rate Constant): 2.998 /day (10 gram fish)
	kM (Rate Constant): 1.686 /day (100 gram fish)
	kM (Rate Constant): 0.9481 /day (1 kg fish)
	kM (Rate Constant): 0.5332 /day (10 kg fish)
	Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
	Estimated Log BCF (upper trophic) = 1.159 (BCF = 14.43 L/kg wet-wt)
	Estimated Log BAF (upper trophic) = 1.159 (BAF = 14.43 L/kg wet-wt)
	Estimated Log BCF (mid trophic)  = 1.032 (BCF = 10.76 L/kg wet-wt)
	Estimated Log BAF (mid trophic)  = 1.032 (BAF = 10.76 L/kg wet-wt)
	Estimated Log BCF (lower trophic) = 0.989 (BCF = 9.739 L/kg wet-wt)
	Estimated Log BAF (lower trophic) = 0.989 (BAF = 9.742 L/kg wet-wt)
	Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
	Estimated Log BCF (upper trophic) = 1.262 (BCF = 18.27 L/kg wet-wt)
	Estimated Log BAF (upper trophic) = 1.275 (BAF = 18.85 L/kg wet-wt)
C12 bis-HEMAC	SMILES : CCCCCCCCCCCCN(CL)(C)(CCO)CCO
	CHEM  :
	MOL FOR: C17 H38 CL1 N1 O2	MW	Max
	MOL WT : 323.95	ID	991.8
	--------------------------------- BCFBAF v3.01 --------------------------------
	Summary Results:
	Log BCF (regression-based estimate): 1.85 (BCF = 70.8 L/kg wet-wt)
	Biotransformation Half-Life (days) : 0.0198 (normalized to 10 g fish)
	Log BAF (Arnot-Gobas upper trophic): -0.04 (BAF = 0.916 L/kg wet-wt)
	=============================
	BCF (Bioconcentration Factor):
	=============================	log Kow	Max
	Log Kow (estimated) : -0.32	ID	11.26
	Log Kow (experimental): not available from database
	Log Kow used by BCF estimates: -0.32
	Equation Used to Make BCF estimate:
	Log BCF = 1.85 (Ionic; 11 or more -CH2- groups)
	Estimated Log BCF = 1.850 (BCF = 70.79 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 alcohol [-OH]                 | -0.0616 | -0.1231
	Frag | 2 | Methyl [-CH3]                           | 0.2451 | 0.4902
	Frag | 15 | -CH2- [linear]                          | 0.0242 | 0.3628
	Frag | 1 | Quaternary amine                         | 0.0000 | 0.0000
	L Kow| * | Log Kow = -0.32 (KowWin estimate)       | 0.3073 | -0.0985
	MolWt| * | Molecular Weight Parameter               |        | -0.8307
	Const| * | Equation Constant                        |        | -1.5371
	============+============================================+=========+=========
	RESULT  |       LOG Bio Half-Life (days)           |        | -1.7023
	RESULT  |           Bio Half-Life (days)           |        | 0.01985
	NOTE    | Bio Half-Life Normalized to 10 g fish at 15 deg C  |
	============+============================================+=========+=========
	Biotransformation Rate Constant:
	kM (Rate Constant): 34.92 /day (10 gram fish)
	kM (Rate Constant): 19.64 /day (100 gram fish)
	kM (Rate Constant): 11.04 /day (1 kg fish)
	kM (Rate Constant): 6.21 /day (10 kg fish)
	Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
	Estimated Log BCF (upper trophic) = -0.038 (BCF = 0.9156 L/kg wet-wt)
	Estimated Log BAF (upper trophic) = -0.038 (BAF = 0.9156 L/kg wet-wt)
	Estimated Log BCF (mid trophic)  = -0.021 (BCF = 0.9521 L/kg wet-wt)
	Estimated Log BAF (mid trophic)  = -0.021 (BAF = 0.9521 L/kg wet-wt)
	Estimated Log BCF (lower trophic) = -0.018 (BCF = 0.9597 L/kg wet-wt)
	Estimated Log BAF (lower trophic) = -0.018 (BAF = 0.9597 L/kg wet-wt)
	Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
	Estimated Log BCF (upper trophic) = -0.025 (BCF = 0.9441 L/kg wet-wt)
	Estimated Log BAF (upper trophic) = -0.025 (BAF = 0.9448 L/kg wet-wt)
C14 bis-HEMAC	SMILES : CCCCCCCCCCCCCCN(CL)(C)(CCO)CCO
	CHEM  :
	MOL FOR: C19 H42 CL1 N1 O2	MW	Max
	MOL WT : 352.01	ID	991.8
	--------------------------------- BCFBAF v3.01 --------------------------------
	Summary Results:
	Log BCF (regression-based estimate): 1.85 (BCF = 70.8 L/kg wet-wt)
	Biotransformation Half-Life (days) : 0.0377 (normalized to 10 g fish)
	Log BAF (Arnot-Gobas upper trophic): 0.07 (BAF = 1.18 L/kg wet-wt)
	=============================
	BCF (Bioconcentration Factor):
	=============================	log Kow	Max
	Log Kow (estimated) : 0.66	ID	11.26
	Log Kow (experimental): not available from database
	Log Kow used by BCF estimates: 0.66
	Equation Used to Make BCF estimate:
	Log BCF = 1.85 (Ionic; 11 or more -CH2- groups)
	Estimated Log BCF = 1.850 (BCF = 70.79 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 alcohol [-OH]                 | -0.0616 | -0.1231
	Frag | 2 | Methyl [-CH3]                           | 0.2451 | 0.4902
	Frag | 17 | -CH2- [linear]                          | 0.0242 | 0.4112
	Frag | 1 | Quaternary amine                         | 0.0000 | 0.0000
	L Kow| * | Log Kow =  0.66 (KowWin estimate)       | 0.3073 | 0.2033
	MolWt| * | Molecular Weight Parameter               |        | -0.9027
	Const| * | Equation Constant                        |        | -1.5371
	============+============================================+=========+=========
	RESULT  |       LOG Bio Half-Life (days)           |        | -1.4240
	RESULT  |           Bio Half-Life (days)           |        | 0.03767
	NOTE    | Bio Half-Life Normalized to 10 g fish at 15 deg C  |
	============+============================================+=========+=========
	Biotransformation Rate Constant:
	kM (Rate Constant): 18.4 /day (10 gram fish)
	kM (Rate Constant): 10.35 /day (100 gram fish)
	kM (Rate Constant): 5.819 /day (1 kg fish)
	kM (Rate Constant): 3.272 /day (10 kg fish)
	Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
	Estimated Log BCF (upper trophic) = 0.073 (BCF = 1.183 L/kg wet-wt)
	Estimated Log BAF (upper trophic) = 0.073 (BAF = 1.183 L/kg wet-wt)
	Estimated Log BCF (mid trophic)  = 0.068 (BCF = 1.169 L/kg wet-wt)
	Estimated Log BAF (mid trophic)  = 0.068 (BAF = 1.169 L/kg wet-wt)
	Estimated Log BCF (lower trophic) = 0.064 (BCF = 1.159 L/kg wet-wt)
	Estimated Log BAF (lower trophic) = 0.064 (BAF = 1.159 L/kg wet-wt)
	Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
	Estimated Log BCF (upper trophic) = 0.141 (BCF = 1.384 L/kg wet-wt)
	Estimated Log BAF (upper trophic) = 0.143 (BAF = 1.39 L/kg wet-wt)
C12-14 dimethylamine	SMILES : CCCCCCCCCCCCN(C)C
	CHEM  :
	MOL FOR: C14 H31 N1	MW	Max
	MOL WT : 213.41	ID	959.2
	--------------------------------- BCFBAF v3.01 --------------------------------
	Summary Results:
	Log BCF (regression-based estimate): 1.88 (BCF = 76.3 L/kg wet-wt)
	Biotransformation Half-Life (days) : 0.692 (normalized to 10 g fish)
	Log BAF (Arnot-Gobas upper trophic): 2.44 (BAF = 277 L/kg wet-wt)
	=============================
	BCF (Bioconcentration Factor):
	=============================	log Kow	Max
	Log Kow (estimated) : 5.44	ID	11.26
	Log Kow (experimental): not available from database
	Log Kow used by BCF estimates: 5.44
	Equation Used to Make BCF estimate:
	Log BCF = 0.6598 log Kow - 0.333 + Correction
	Correction(s):                   Value	Corr.	Instance
	Alkyl chains (8+ -CH2- groups) -1.374	ID	1
	Estimated Log BCF = 1.882 (BCF = 76.29 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 | Tertiary amine                           | -0.7829 | -0.7829
	Frag | 3 | Methyl [-CH3]                           | 0.2451 | 0.7353
	Frag | 11 | -CH2- [linear]                          | 0.0242 | 0.2661
	L Kow| * | Log Kow =  5.44 (KowWin estimate)       | 0.3073 | 1.6722
	MolWt| * | Molecular Weight Parameter               |        | -0.5473
	Const| * | Equation Constant                        |        | -1.5371
	============+============================================+=========+=========
	RESULT  |       LOG Bio Half-Life (days)           |        | -0.1596
	RESULT  |           Bio Half-Life (days)           |        | 0.6925
	NOTE    | Bio Half-Life Normalized to 10 g fish at 15 deg C  |
	============+============================================+=========+=========
	Biotransformation Rate Constant:
	kM (Rate Constant): 1.001 /day (10 gram fish)
	kM (Rate Constant): 0.5629 /day (100 gram fish)
	kM (Rate Constant): 0.3165 /day (1 kg fish)
	kM (Rate Constant): 0.178 /day (10 kg fish)
	Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
	Estimated Log BCF (upper trophic) = 2.440 (BCF = 275.3 L/kg wet-wt)
	Estimated Log BAF (upper trophic) = 2.443 (BAF = 277.3 L/kg wet-wt)
	Estimated Log BCF (mid trophic)  = 2.573 (BCF = 374.4 L/kg wet-wt)
	Estimated Log BAF (mid trophic)  = 2.625 (BAF = 422.1 L/kg wet-wt)
	Estimated Log BCF (lower trophic) = 2.613 (BCF = 410.6 L/kg wet-wt)
	Estimated Log BAF (lower trophic) = 2.834 (BAF = 682.4 L/kg wet-wt)
	Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
	Estimated Log BCF (upper trophic) = 4.165 (BCF = 1.463e+004 L/kg wet-wt)
	Estimated Log BAF (upper trophic) = 5.720 (BAF = 5.242e+005 L/kg wet-wt)
Alcohol, C12-16	SMILES : CCCCCCCCCCCCO
	CHEM  :
	MOL FOR: C12 H26 O1	MW	Max
	MOL WT : 186.34	ID	959.2
	--------------------------------- BCFBAF v3.01 --------------------------------
	Summary Results:
	Log BCF (regression-based estimate): 1.68 (BCF = 47.6 L/kg wet-wt)
	Biotransformation Half-Life (days) : 1.11 (normalized to 10 g fish)
	Log BAF (Arnot-Gobas upper trophic): 2.65 (BAF = 445 L/kg wet-wt)
	=============================
	BCF (Bioconcentration Factor):
	=============================	log Kow	Max
	Log Kow (estimated) : 4.77	ID	11.26
	Log Kow (experimental): 5.13
	Log Kow used by BCF estimates: 5.13
	Equation Used to Make BCF estimate:
	Log BCF = 0.6598 log Kow - 0.333 + Correction
	Correction(s):                   Value	Corr.	Instance
	Alkyl chains (8+ -CH2- groups) -1.374	ID	1
	Estimated Log BCF = 1.677 (BCF = 47.59 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 | 11 | -CH2- [linear]                          | 0.0242 | 0.2661
	L Kow| * | Log Kow =  5.13 (experimental  )       | 0.3073 | 1.5767
	MolWt| * | Molecular Weight Parameter               |        | -0.4778
	Const| * | Equation Constant                        |        | -1.5371
	============+============================================+=========+=========
	RESULT  |       LOG Bio Half-Life (days)           |        | 0.0455
	RESULT  |           Bio Half-Life (days)           |        |   1.11
	NOTE    | Bio Half-Life Normalized to 10 g fish at 15 deg C  |
	============+============================================+=========+=========
	Biotransformation Rate Constant:
	kM (Rate Constant): 0.6242 /day (10 gram fish)
	kM (Rate Constant): 0.351 /day (100 gram fish)
	kM (Rate Constant): 0.1974 /day (1 kg fish)
	kM (Rate Constant): 0.111 /day (10 kg fish)
	Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
	Estimated Log BCF (upper trophic) = 2.645 (BCF = 441.5 L/kg wet-wt)
	Estimated Log BAF (upper trophic) = 2.649 (BAF = 445.4 L/kg wet-wt)
	Estimated Log BCF (mid trophic)  = 2.768 (BCF = 586.7 L/kg wet-wt)
	Estimated Log BAF (mid trophic)  = 2.810 (BAF = 645.1 L/kg wet-wt)
	Estimated Log BCF (lower trophic) = 2.804 (BCF = 636.2 L/kg wet-wt)
	Estimated Log BAF (lower trophic) = 2.953 (BAF = 896.5 L/kg wet-wt)
	Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
	Estimated Log BCF (upper trophic) = 3.988 (BCF = 9717 L/kg wet-wt)
	Estimated Log BAF (upper trophic) = 5.245 (BAF = 1.758e+005 L/kg wet-wt)
Alcohol, C12-16, ethoxylared, 1EO	SMILES : CCCCCCCCCCCCCOCCO
	CHEM  :
	MOL FOR: C15 H32 O2	MW	Max
	MOL WT : 244.42	ID	959.2
	--------------------------------- BCFBAF v3.01 --------------------------------
	Summary Results:
	Log BCF (regression-based estimate): 1.58 (BCF = 38.3 L/kg wet-wt)
	Biotransformation Half-Life (days) : 0.798 (normalized to 10 g fish)
	Log BAF (Arnot-Gobas upper trophic): 2.51 (BAF = 322 L/kg wet-wt)
	=============================
	BCF (Bioconcentration Factor):
	=============================	log Kow	Max
	Log Kow (estimated) : 4.99	ID	11.26
	Log Kow (experimental): not available from database
	Log Kow used by BCF estimates: 4.99
	Equation Used to Make BCF estimate:
	Log BCF = 0.6598 log Kow - 0.333 + Correction
	Correction(s):                   Value	Corr.	Instance
	Alkyl chains (8+ -CH2- groups) -1.374	ID	1
	Estimated Log BCF = 1.583 (BCF = 38.26 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 | Aliphatic ether [C-O-C]                 | -0.0232 | -0.0232
	Frag | 1 | Methyl [-CH3]                           | 0.2451 | 0.2451
	Frag | 14 | -CH2- [linear]                          | 0.0242 | 0.3386
	L Kow| * | Log Kow =  4.99 (KowWin estimate)       | 0.3073 | 1.5326
	MolWt| * | Molecular Weight Parameter               |        | -0.6268
	Const| * | Equation Constant                        |        | -1.5371
	============+============================================+=========+=========
	RESULT  |       LOG Bio Half-Life (days)           |        | -0.0982
	RESULT  |           Bio Half-Life (days)           |        | 0.7976
	NOTE    | Bio Half-Life Normalized to 10 g fish at 15 deg C  |
	============+============================================+=========+=========
	Biotransformation Rate Constant:
	kM (Rate Constant): 0.8691 /day (10 gram fish)
	kM (Rate Constant): 0.4887 /day (100 gram fish)
	kM (Rate Constant): 0.2748 /day (1 kg fish)
	kM (Rate Constant): 0.1545 /day (10 kg fish)
	Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
	Estimated Log BCF (upper trophic) = 2.507 (BCF = 321.1 L/kg wet-wt)
	Estimated Log BAF (upper trophic) = 2.508 (BAF = 322.1 L/kg wet-wt)
	Estimated Log BCF (mid trophic)  = 2.630 (BCF = 426.2 L/kg wet-wt)
	Estimated Log BAF (mid trophic)  = 2.652 (BAF = 448.3 L/kg wet-wt)
	Estimated Log BCF (lower trophic) = 2.665 (BCF = 462.1 L/kg wet-wt)
	Estimated Log BAF (lower trophic) = 2.762 (BAF = 577.9 L/kg wet-wt)
	Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
	Estimated Log BCF (upper trophic) = 3.887 (BCF = 7703 L/kg wet-wt)
	Estimated Log BAF (upper trophic) = 5.010 (BAF = 1.024e+005 L/kg wet-wt)

Validity criteria fulfilled:

not applicable

Conclusions:

Using the regression-based and Arnot-gobas based methods of the BCFBAF v.3.02 program (EPI SuiteTM v4.11) for ionic and non-ionic constituents respectively, the BCF values were predicted to range from 70.8 to 441.5 L/kg ww , indicating low bioaccumulation potential.

Executive summary:

The Bioconcentration factor (BCF) value of test substance, C12-14 HEDMAC was predicted using regression-based and Arnot-Gobas BAF-BCF models of BCFBAF v3.02 program (EPI SuiteTMv4.11). The Arnot-Gobas method, which takes into account mitigating factors, like growth dilution and metabolic biotransformations, is considered to be more realistic or accurate method for the BCF predictions. Therefore, the Arnot-Gobas method was used preferentially for the BCF predictions whenever feasible except for ionic, pigments and dyes, perfluorinated substances, for which the method is not recommended as of now,. As the test substance is an UVCB majorly containing ionic constituents (e.g.,dimethyl ammonium chloride (DMAC),hydroxyethyl dimethyl ammonium chloride (HEDMAC) and dihydroxyethyl methyl ammonium choride (DHEMAC) constituents) with only two non-ionic constituents which are the residual alcohols, the BCF values were predicted using regression-based and Arnot-Gobas BAF-BCF models respectively and using SMILES codes as the input parameter. Using the respective models, the BCF values for the constituents ranged from 70.8 to 441.5 L/kg ww (log BCF: 1.85 to 2.64), indicating a low bioaccumulation potential. On comparing with domain descriptors, all constituents were found to meet the MW, log Kow and/or maximum number of correction factor instances domain criteria as defined in the BCFBAF user guide of EPISuite. Further, given that the major constituents could be structurally categorized into three classes of constituents (i.e., DMAC, HEDMAC and DHEMAC), whose structural differences are no more limited to only carbon chain length variations, a weighted average value has not been considered further to dampen the errors in predictions (if any). Overall, considering the individual BCF predictions for the constituents or the weighted average values, the test substance is expected to have a low bioaccumulation potential. However, taking into consideration the model’s training set and validation set statistics and the fact that the training set only contains 61 ionic compounds, the BCF predictions for the individual constituents are considered to be reliable with moderate confidence.

Description of key information

The results of the read across study, supported with the estimated BCF value for the test substance together with its ionic nature indicates a low bioaccumulation potential. The experimental BCF value of 79 L/kg wt-wt from the read across study has been considered further for hazard/risk assessment

Key value for chemical safety assessment

BCF (aquatic species):

79 L/kg ww

Additional information

Study 1: A study was conducted to determine the aquatic bioaccumulation of the read across substance, C12 -16 ADBAC (30.64% active; 98.9% radiolabeled purity) in Lepomis macrochirus (bluegill fish) under flow-through conditions, according to EPA OPP 165-4, in compliance with GLP. The blue gill fish were continuously exposed to a nominal concentration of 0.050 mg/L of the read across substance (equivalent to a measured concentration of 0.076 mg/L) in well water for 35 days, followed by transfer of 35 fish into flowing uncontaminated water for a 21-d depuration period. Sampling was carried out on Days 0, 1, 3, 7, 9, 10, 14, 21, 23, 28 and 35 for the exposure period and Days 1, 3, 7, 10, 14 and 21 for the depuration period. Water samples were collected on Day 8 of the exposure period and Day 16 of the depuration for analytic determination of the read across substance concentration. Radiometric analyses of the water and selected fish tissues revealed that the mean steady state bioconcentration factor (BCF) in the edible, non-edible and whole-body fish tissue during the 35 days of exposure to be 33, 160 and 79 L/kg. The half-life for non-edible tissue was attained between Days 14 and 21, while it could not be reached for the edible and whole-body fish tissues by the end of 21-d depuration period. By Day 21 of the depuration period, the 14C residues present on the last day of exposure in the edible, non-edible and whole-body fish tissues had been eliminated by 29, 60 and 44% respectively. Analysis of skin tissue after 35 d of exposure showed residue levels somewhat higher than those observed for edible tissue at the same sampling period, indicating that there is likely significant binding of 14C-ADBAC to the skins and scales of exposed bluegill, as expected behaviour of cationic surfactants. Under the conditions of the study, the whole body BCF of the read across substance was determined to be 79, indicating low potential to bioaccumulate (Fackler, 1989).

Study 2: The bioconcentration factor (BCF) value of test substance, C12-14 HEDMAC was predicted using regression-based and Arnot-Gobas BAF-BCF models of BCFBAF v3.02 program (EPI SuiteTMv4.11). The Arnot-Gobas method, which takes into account mitigating factors, like growth dilution and metabolic biotransformations, is considered to be more realistic or accurate method for the BCF predictions. Therefore, the Arnot-Gobas method was used preferentially for the BCF predictions whenever feasible except for ionic, pigments and dyes, perfluorinated substances, for which the method is not recommended as of now,. As the test substance is an UVCB majorly containing ionic constituents (e.g.,dimethyl ammonium chloride (DMAC),hydroxyethyl dimethyl ammonium chloride (HEDMAC) and dihydroxyethyl methyl ammonium choride (DHEMAC) constituents) with only two non-ionic constituents which are the residual alcohols, the BCF values were predicted using regression-based and Arnot-Gobas BAF-BCF models respectively and using SMILES codes as the input parameter. Using the respective models, the BCF values for the constituents ranged from 70.8 to 441.5 L/kg ww (log BCF: 1.85 to 2.64), indicating a low bioaccumulation potential. On comparing with domain descriptors, all constituents were found to meet the MW, log Kow and/or maximum number of correction factor instances domain criteria as defined in the BCFBAF user guide of EPISuite. Further, given that the major constituents could be structurally categorized into three classes of constituents (i.e., DMAC, HEDMAC and DHEMAC), whose structural differences are no more limited to only carbon chain length variations, a weighted average value has not been considered further to dampen the errors in predictions (if any). Overall, considering the individual BCF predictions for the constituents or the weighted average values, the test substance is expected to have a low bioaccumulation potential. However, taking into consideration the model’s training set and validation set statistics and the fact that the training set only contains 61 ionic compounds, the BCF predictions for the individual constituents are considered to be reliable with moderate confidence.

This is further supported by the no bioaccumulation potential evidence observed in in the two toxicokinetic studies in mammals with the read across substance, C12 -16 ADBAC (Selim, 1987 and Appelqvist, 2006). .

Also, the biocides assessment reports available from RMS Italy on Coco TMAC and C12-16 ADBAC, concluded the substances to show low potential for bioaccumulation, based on the results from the above study (Fackler, 1989) and an additional read across to DDAC for the Coco TMAC's assessment ((ECHA biocides assessment report, 2015, 2016). The report concluded the following in the Coco TMAC assessment report:“Coco alkyltrimethylammonium chloride is readily biodegradable, is rapidly excreted and does not accumulate in mammals, and it adsorbs onto the fish surface where its irritating action is expressed (therefore accumulation is more related to the concentration of the administered solution). Based on these properties’ bioaccumulation is not expected to be of concern for ATMAC/TMAC. An experimental BCFwhole body of 81 L/kg was determined in a flow-through test with Lepomis machrochirus and the read across substance DDAC (Lonza Cologne GmbH and Akzo Nobel Surface Chemistry AB, same study). A very similar result was obtained for the other quaternary ammonium compound benzyl-C12-16-alkyldimethyl ammonium chloride (C12-16-BKC/ADBAC) in a fish bioconcentration test, which gave a BCFwhole body = 79 L/kg (Akzo Nobel Surface Chemistry AB, access to Lonza Cologne GmbH study). Being both studies equally reliable, the BCFwhole body = 81 L/kg is chosen because related to the lead read across substance (DDAC) and it is slightly higher than the C12-16 BKC/ADBAC endpoint.”

Overall, the results of the read across study, supported with the estimated BCF value for the test substance together with its ionic nature indicates a low bioaccumulation potential. The experimental BCF value of 79 L/kg wt-wt from the read across study has been considered further for hazard/risk assessment.