6,6',6''-(1,3,5-triazine-2,4,6-triyltriimino)trihexanoic acid, compound with 2,2',2''-nitrilotriethanol (1:3)

Bioaccumulation: aquatic / sediment

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

bioaccumulation: aquatic / sediment

Type of information:

(Q)SAR

Adequacy of study:

supporting study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: Scientifically accepted calculation method; the substance is within the applicability domain of the BCFBAF submodel: Bioconcentration factor (BCF; Meylan et al., 1997/1999)

Justification for type of information:

QSAR prediction: migrated from IUCLID 5.6

Principles of method if other than guideline:

Estimation of BCF, BAF and biotransformation rate using BCFBAF v3.01

GLP compliance:

no

Test organisms (species):

other: fish

Details on estimation of bioconcentration:

BASIS INFORMATION
- Measured/calculated logPow: measured

BASIS FOR CALCULATION OF BCF
- Estimation software: BCFBAF v3.10 (EPI Suite v4.11)
- Result based on measured log Pow of: -2.30

Type:

BCF

Value:

3.162

Basis:

not specified

Calculation basis:

steady state

Remarks on result:

other: The substance is within the applicability domain of the BCFBAF submodel: Bioconcentration factor (BCF; Meylan et al., 1997/1999).

Type:

BCF

Value:

0.893

Basis:

not specified

Calculation basis:

steady state

Remarks on result:

other: Upper trophic, incl. biotransformation estimates; The substance is not within the applicability domain of the BCFBAF submodel: Arnot & Gobas BAF and steady-state BCF Arnot & Gobas, 2003).

Type:

BCF

Value:

0.893

Basis:

not specified

Calculation basis:

steady state

Remarks on result:

other: Upper trophic, incl. biotransformation rate of zero; The substance is not within the applicability domain of the BCFBAF submodel: Arnot & Gobas BAF and steady-state BCF Arnot & Gobas, 2003).

Type:

BAF

Value:

0.893

Basis:

not specified

Remarks on result:

other: Upper trophic, incl. biotransformation estimates; The substance is not within the applicability domain of the BCFBAF submodel: Arnot & Gobas BAF and steady-state BCF Arnot & Gobas, 2003).

Type:

BAF

Value:

0.893

Basis:

not specified

Remarks on result:

other: Upper trophic, incl. biotransformation rate of zero; The substance is not within the applicability domain of the BCFBAF submodel: Arnot & Gobas BAF and steady-state BCF Arnot & Gobas, 2003).

Details on kinetic parameters:

Biotransformation half-life (days): 0.0003556
Biotransformation rate (kM, normalised to 10 g fish at 15 °C): 125/d
The substance is not within the applicability domain of the BCFBAF submodel: Biotransformation rate in fish (kM; Arnot et al., 2008a/b).

Summary Results:

Log BCF (regression-based estimate): 0.50 (BCF = 3.16 L/kg wet-wt)

Biotransformation Half-Life (days) : 0.000356 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): -0.05 (BAF = 0.893 L/kg wet-wt)

 

Log Kow (experimental): -1.00

Log Kow used by BCF estimates: -2.30 (user entered)

 

Equation Used to Make BCF estimate:

Log BCF = 0.50

 

Correction(s):                   Value

Correction Factors Not Used for Log Kow < 1

 

Estimated Log BCF = 0.500 (BCF = 3.162 L/kg wet-wt)

 

Whole Body Primary Biotransformation Rate Estimate for Fish:

Type	Num	log Biotransformation Fragment Description	Coeff	Value
Frag	3	Aliphatic alcohol[-OH]	-0.0616	-0.1847
Frag	1	Tertiary amine	-0.7829	-0.7829
Frag	6	-CH2-[linear]	0.0242	0.1451
L Kow	*	Log Kow =-2.30 (user-entered )	0.3073	-0.7069
MolWt	*	Molecular Weight Parameter		-0.3826
Const	*	Equation Constant		-1.5371
RESULT	LOG Bio Half-Life (days)			-3.4490
RESULT	Bio Half-Life (days)			0.0003556
NOTE	Bio Half-Life Normalized to 10 g fish at 15 °C

 

Biotransformation Rate Constant:

kM (Rate Constant): 125 /day (10 gram fish) **

kM (Rate Constant): 70.29 /day (100 gram fish) **

kM (Rate Constant): 39.53 /day (1 kg fish) **

kM (Rate Constant): 22.23 /day (10 kg fish) **

 

** Predicted value exceeds theoretical whole body maximum value.

kM (Rate Constant) of 125 /day is recommended/applied for 10 g fish

 

Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):

Estimated Log BCF (upper trophic) = -0.049 (BCF = 0.8931 L/kg wet-wt)

Estimated Log BAF (upper trophic) = -0.049 (BAF = 0.8931 L/kg wet-wt)

Estimated Log BCF (mid trophic)  = -0.031 (BCF = 0.9316 L/kg wet-wt)

Estimated Log BAF (mid trophic)  = -0.031 (BAF = 0.9316 L/kg wet-wt)

Estimated Log BCF (lower trophic) = -0.027 (BCF = 0.9403 L/kg wet-wt)

Estimated Log BAF (lower trophic) = -0.027 (BAF = 0.9403 L/kg wet-wt)

 

Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):

Estimated Log BCF (upper trophic) = -0.049 (BCF = 0.8935 L/kg wet-wt)

Estimated Log BAF (upper trophic) = -0.049 (BAF = 0.8935 L/kg wet-wt)

Executive summary:

QPRF: BCFBAF v3.01

 

1.	Substance	See “Test material identity”
2.	General information
2.1	Date of QPRF	See “Data Source (Reference)”
2.2	QPRF author and contact details	See “Data Source (Reference)”
3.	Prediction
3.1	Endpoint (OECD Principle 1)	Endpoint	Bioaccumulation (aquatic)
		Dependent variable	- Bioconcentration factor (BCF) - Bioaccumulation factor (BAF; 15 °C) - Biotransformation rate (kM) and half-life
3.2	Algorithm (OECD Principle 2)	Model or submodel name	BCFBAF Submodels: 1) Bioconcentration factor (BCF; Meylan et al., 1997/1999) 2) Biotransformation rate in fish (kM; Arnot et al., 2008a/b) 3) Arnot & Gobas BAF and steady-state BCF Arnot & Gobas, 2003)
		Model version	v. 3.01
		Reference to QMRF	Estimation of Bioconcentration, bioaccumulation and biotransformation in fish using BCFBAF v3.01 (EPI Suite v4.11)
		Predicted value (model result)	See “Results and discussion”
		Input for prediction	Chemical structure via CAS number or SMILES; log Kow (optional)
		Descriptor values	- SMILES: structure of the compound as SMILES notation - log Kow - Molecular weight
3.3	Applicability domain (OECD principle 3)	Domains:
		1) Bioconcentration factor (BCF; Meylan et al., 1997/1999)
		a) Ionic/non-Ionic	The substance is ionic.
		b) Molecular weight (range of test data set): - Ionic: 68.08 to 991.80 - Non-ionic: 68.08 to 959.17 (On-Line BCFBAF Help File, Ch. 7.1.3 Estimation Domain and Appendix G)	The substance is within range (149.19 g/mol).
		c) log Kow (range of test data set): - Ionic: -6.50 to 11.26 - Non-ionic: -1.37 to 11.26 (On-Line BCFBAF Help File, Ch. 7.1.3 Estimation Domain and Appendix G)	The substance is within range (-2.3).
		d) Maximum number of instances of correction factor in any of the training set compounds (On-Line BCFBAF Help File, Appendix E)	Not applicable as correction factors were not used.
		2) Biotransformation rate in fish (kM; Arnot et al., 2008a/b)
		a) The substance does not appreciably ionize at physiological pH. (On-Line BCFBAF Help File, Ch. 7.2.3)	Not fulfilled
		b) Molecular weight (range of test data set): 68.08 to 959.17 (On-Line BCFBAF Help File, Ch. 7.2.3)	The substance is within range (149.19 g/mol).
		c) The molecular weight is ≤ 600 g/mol. (On-Line BCFBAF Help File, Ch. 7.2.3)	Fulfilled
		d) Log Kow: 0.31 to 8.70 (On-Line BCFBAF Help File, Ch. 7.2.3)	The substance is not within range (-2.3).
		e) The substance is no metal or organometal, pigment or dye, or a perfluorinated substance. (On-Line BCFBAF Help File, Ch. 7.2.3)	Fulfilled
		f) Maximum number of instances of biotransformation fragments in any of the training set compounds (On-Line BCFBAF Help File, Appendix F)	Not exceeded.
		3) Arnot & Gobas BAF and steady-state BCF Arnot & Gobas, 2003)
		a) Log Kow ≤ 9 (On-Line BCFBAF Help File, Ch. 7.3.1)	Fulfilled
		b) The substance does not appreciably ionize. (On-Line BCFBAF Help File, Ch. 7.3.1)	Not fulfilled
		c) The substance is no pigment, dye, or perfluorinated substance. (On-Line BCFBAF Help File, Ch. 7.3.1)	Fulfilled
3.4	The uncertainty of the prediction (OECD principle 4)	1. Bioconcentration factor (BCF; Meylan et al., 1997/1999) Statistical accuracy of the training data set (non-ionic plus ionic data): - Correlation coefficient (r^2) = 0.833 - Standard deviation = 0.502 log units - Absolute mean error = 0.382 log units   2. Biotransformation Rate in Fish (kM) Statistical accuracy (training set): - Correlation coefficient (r^2) = 0.821 - Correlation coefficient (Q^2) = 0.753 - Standard deviation = 0.494 log units - Absolute mean error = 0.383 log units   3. Arnot-Gobas BAF/BCF model No information on the statistical accuracy given in the documentation.
3.5	The chemical mechanisms according to the model underpinning the predicted result (OECD principle 5)	1. The BCF model is mainly based on the relationship between bioconcentration and hydrophobicity. The model also takes into account the chemical structure and the ionic/non-ionic character of the substance.   2. Bioaccumulation is the net result of relative rates of chemical inputs to an organism from multimedia exposures (e.g., air, food, and water) and chemical outputs (or elimination) from the organism.   3. The model includes mechanistic processes for bioconcentration and bioaccumulation such as chemical uptake from the water at the gill surface (BCFs and BAFs) and the diet (BAFs only), and chemical elimination at the gill surface, fecal egestion, growth dilution and metabolic biotransformation (Arnot and Gobas 2003). Other processes included in the calculations are bioavailability in the water column (only the freely dissolved fraction can bioconcentrate) and absorption efficiencies at the gill and in the gastrointestinal tract.

References

- Arnot JA, Gobas FAPC. 2003. A generic QSAR for assessing the bioaccumulation potential of organic chemicals in aquatic food webs. QSAR and Combinatorial Science 22: 337-345.

- Arnot JA, Mackay D, Parkerton TF, Bonnell M. 2008a. A database of fish biotransformation rates for organic chemicals. Environmental Toxicology and Chemistry 27(11), 2263-2270.

- Arnot JA, Mackay D, Bonnell M. 2008b.Estimating metabolic biotransformation rates in fish from laboratory data. Environmental Toxicology and Chemistry 27: 341-351.

- Meylan, W.M., Howard, P.H, Aronson, D., Printup, H. and S. Gouchie. 1997. "Improved Method for Estimating Bioconcentration Factor (BCF) from Octanol-Water Partition Coefficient", SRC TR-97-006 (2nd Update), July 22, 1997; prepared for: Robert S. Boethling, EPA-OPPT, Washington, DC; Contract No. 68-D5-0012; prepared by: ; Syracuse Research Corp., Environmental Science Center, 6225 Running Ridge Road, North Syracuse, NY 13212.

- Meylan, WM, Howard, PH, Boethling, RS et al. 1999. Improved Method for Estimating Bioconcentration / Bioaccumulation Factor from Octanol/Water Partition Coefficient. Environ. Toxicol. Chem. 18(4): 664-672 (1999). 

- US EPA (2012). On-Line BCFBAF Help File.

 

 

Identified Correction Factors (Appendix E), Biotransformation Fragments and Coefficient values (Appendix F)

 

No correction factors required from Appendix E

Fragment Description	Coefficient value	No. compounds containing fragment in total  training set	Maximum number of each fragment in any individual compound	No. of instances of each fragment for the current substance
Aliphatic alcohol [-OH]	-0.06155701	7	3	3
Tertiary amine	-0.78292477	5	2	1
-CH2 [linear]	0.02418707	109	28	6

 

 

Assessment of Applicability Domain Based on Molecular Weight and log Kow

1. Bioconcentration Factor (BCF; Meylan et al., 1997/1999)
Training set: Molecular weights	Ionic	Non-ionic
Minimum	68.08	68.08
Maximum	991.80	959.17
Average	244.00	244.00
Assessment of molecular weight	Molecular weight within range of training set.
Training set: Log Kow	Ionic	Non-ionic
Minimum	-6.50	-1.37
Maximum	11.26	11.26
Assessment of log Kow	Log Kow within range of training set.
2. Biotransformation Rate in Fish (kM; Arnot et al., 2008a/b)
Training set: Molecular weights
Minimum	68.08
Maximum	959.17
Average	259.75
Assessment of molecular weight	Molecular weight within range of training set.
Training set: Log Kow
Minimum	0.31
Maximum	8.70
Assessment of log Kow	Log Kow outside of range of training set. Therefore, the estimate may be less accurate.

 

 

Reference 2

Endpoint:

bioaccumulation in aquatic species: fish

Type of information:

experimental study

Adequacy of study:

supporting study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: Data from reliable source

Principles of method if other than guideline:

Experimental data from Arnot BCF database (data collected for validation of BCFBAF v3.01 models)

GLP compliance:

no

Radiolabelling:

no

Vehicle:

no

Test organisms (species):

Cyprinus carpio

Details on test organisms:

wet weight: 30 g

Route of exposure:

aqueous

Test type:

flow-through

Water / sediment media type:

natural water: freshwater

Total exposure / uptake duration:

42 d

Test temperature:

25 °C

Type:

BCF

Value:

3.89 L/kg

Basis:

whole body w.w.

Time of plateau:

42 d

Calculation basis:

steady state

Remarks on result:

other: test concentration analytically verified

Remarks:

Conc.in environment / dose:0.25 mg/L

Reference 3

Endpoint:

bioaccumulation in aquatic species: fish

Type of information:

experimental study

Adequacy of study:

supporting study

Study period:

1992

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: Data from reliable database known for suitable data. Though no detailed documentation of the test results is available, the data are sufficient for assessment.

Qualifier:

according to guideline

Guideline:

other: "Bioaccumulation test of chemical substance in fish and shellfish" stipulated in the Order Prescribing the Items of the Test Relating to the New Chemical Substance (1974, Japan)

Qualifier:

equivalent or similar to guideline

Guideline:

OECD Guideline 305 (Bioconcentration: Flow-through Fish Test)

Version / remarks:

(OECD 305C, May 1981)

GLP compliance:

not specified

Vehicle:

no

Details on preparation of test solutions, spiked fish food or sediment:

The stock solution has a concentration of 100 times of the highest test solution. If the test compound is not soluble enough in water, a suitable solubiliser can be used according to the guideline. As triethanolamine is miscible with water, solubilisers was not required to prepare the stock solutions.

Test organisms (species):

Cyprinus carpio

Details on test organisms:

TEST ORGANISM
- Source: 123-2 Gunchiku Ichibancho, Yatsushiroshi, Kumamoto 866, Japan
- Length at study initiation (lenght definition, mean, range and SD): about 10 cm
- Weight at study initiation (mean and range, SD): about 30 g
- Lipid content: 2-6%
- Feeding during test
- Food type: pelleted feed
- Amount: amount corresponds to ca. 2 % of body weight
- Frequency: no data (but daily feeding is assumed)

ACCLIMATION
- Acclimation period: 1 to 2 months in acclimation tank, 1 month in test tanks
- Acclimation conditions (same as test or not): 25±2 °C, flow-through system
- Type and amount of food: Pelleted feed for carp, Japan Haigo Shiryo K.K., 2% of total body weight
- Feeding frequency: twice daily
- Health during acclimation (any mortality observed): no data, but abnormal fish were removed

Route of exposure:

aqueous

Test type:

flow-through

Water / sediment media type:

natural water: freshwater

Total exposure / uptake duration:

6 wk

Test temperature:

25±2 °C

Dissolved oxygen:

6-8 mg/L

Details on test conditions:

TEST SYSTEM
- Test vessel: aquaria
- Type (delete if not applicable): open
- Material, size, headspace, fill volume: glass tank, 100-L
- Renewal rate of test solution (frequency/flow rate): 200-800 mL/min
- No. of organisms per vessel: 15-20 fish/concentration
- No. of vessels per concentration (replicates): 1
- No. of vessels per control / vehicle control (replicates): 2

Observations/measurements:
- weight, length, lipid content: at test start
- chemical analysis: test water (2x/week; n = 1), test fish (every 2 weeks; n = 2)
- control fish analysis: before test initiation and at termination of exposure (n = 2)

Nominal and measured concentrations:

nominal: 0.25 and 2.5 mg/l and controls (in duplicate; blank without test substance; recovery test)

Reference substance (positive control):

not specified

Lipid content:

2 - 6 %

Time point:

start of exposure

Type:

BCF

Value:

< 0.4

Basis:

other: whole fish (not clearly specified if wet or dry weight)

Remarks on result:

other: Conc.in environment / dose:2.5 mg/l

Type:

BCF

Value:

< 3.9

Basis:

other: whole fish (not clearly specified if wet or dry weight)

Remarks on result:

other: Conc.in environment / dose:0.25 mg/l

Validity criteria fulfilled:

yes

Reference 4

Endpoint:

bioaccumulation: aquatic / sediment

Type of information:

(Q)SAR

Adequacy of study:

supporting study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: Scientifically accepted calculation method

Justification for type of information:

QSAR prediction: migrated from IUCLID 5.6

Principles of method if other than guideline:

Estimation of BCF, BAF and biotransformation rate using BCFBAF v3.01

GLP compliance:

no

Test organisms (species):

other: fish

Details on estimation of bioconcentration:

BASIS INFORMATION
- Measured/calculated logPow: measured

BASIS FOR CALCULATION OF BCF
- Estimation software: BCFBAF v3.01 (EPISuite v4.11)
- Result based on measured log Pow of: 0.8

Type:

BCF

Value:

3.16 L/kg

Basis:

not specified

Calculation basis:

steady state

Remarks on result:

other: The substance is within the applicability domain of the BCFBAF submodel: Bioconcentration factor (BCF; Meylan et al., 1997/1999).

Type:

BCF

Value:

1.121 L/kg

Basis:

not specified

Calculation basis:

steady state

Remarks on result:

other: Upper trophic, incl. biotransformation estimates; The substance is within the applicability domain of the BCFBAF submodel: Arnot & Gobas BAF and steady-state BCF Arnot & Gobas, 2003). However, the no. of instances was exceeded in two cases.

Type:

BCF

Value:

1.568 L/kg

Basis:

not specified

Calculation basis:

steady state

Remarks on result:

other: Upper trophic, incl. biotransformation rate of zero; The substance is within the applicability domain of the BCFBAF submodel: Arnot & Gobas BAF and steady-state BCF Arnot & Gobas, 2003).

Type:

BAF

Value:

1.121 L/kg

Basis:

not specified

Remarks on result:

other: Upper trophic, incl. biotransformation estimates; The substance is within the applicability domain of the BCFBAF submodel: Arnot & Gobas BAF and steady-state BCF Arnot & Gobas, 2003). However, the no. of instances was exceeded in two cases.

Type:

BAF

Value:

1.577 L/kg

Basis:

not specified

Remarks on result:

other: Upper trophic, incl. biotransformation rate of zero; The substance is within the applicability domain of the BCFBAF submodel: Arnot & Gobas BAF and steady-state BCF Arnot & Gobas, 2003).

Details on kinetic parameters:

Biotransformation half-life (days): 0.01355
Biotransformation rate (kM, normalised to 10 g fish at 15 °C): 51.17 / d
The substance is within the applicability domain of the BCFBAF submodel: Biotransformation rate in fish (kM; Arnot et al., 2008a/b).

Summary Results:

Log BCF (regression-based estimate): 0.50 (BCF = 3.16 L/kg wet-wt)

Biotransformation Half-Life (days) : 0.0135 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): 0.05 (BAF = 1.12 L/kg wet-wt)

 

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 0.80 (user entered)

 

Equation Used to Make BCF estimate:

Log BCF = 0.50 (Ionic; Log Kow dependent)

 

 

Estimated Log BCF = 0.500 (BCF = 3.162 L/kg wet-wt)

 

Whole Body Primary Biotransformation Rate Estimate for Fish:

TYPE	NUM	LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION	COEFF	VALUE
Frag	3	Aliphatic acid  [-C(=O)-OH]	0.3803	1.1409
Frag	1	Triazine ring (symmetric)	-0.0123	-0.0123
Frag	3	Aromatic amine  [-NH2 or -NH-]	-0.2890	-0.8669
Frag	15	-CH2- [linear]	0.0242	0.3628
L Kow	*	Log Kow =  0.80 (user-entered  )	0.3073	0.2459
MolWt	*	Molecular Weight Parameter		-1.2015
Const	*	Equation Constant		-1.5371
RESULT	LOG Bio Half-Life (days)			-1.8682
RESULT	Bio Half-Life (days)			0.01355
NOTE	Bio Half-Life Normalized to 10 g fish at 15 deg C

 

Biotransformation Rate Constant:

kM (Rate Constant): 51.17 /day (10 gram fish)

kM (Rate Constant): 28.77 /day (100 gram fish)

kM (Rate Constant): 16.18 /day (1 kg fish)

kM (Rate Constant): 9.099 /day (10 kg fish)

 

Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):

Estimated Log BCF (upper trophic) = 0.050 (BCF = 1.121 L/kg wet-wt)

Estimated Log BAF (upper trophic) = 0.050 (BAF = 1.121 L/kg wet-wt)

Estimated Log BCF (mid trophic)  = 0.063 (BCF = 1.157 L/kg wet-wt)

Estimated Log BAF (mid trophic)  = 0.063 (BAF = 1.157 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) = 0.195 (BCF = 1.568 L/kg wet-wt)

Estimated Log BAF (upper trophic) = 0.198 (BAF = 1.577 L/kg wet-wt)

 

Executive summary:

QPRF: BCFBAF v3.01

 

1.	Substance	See “Test material identity”
2.	General information
2.1	Date of QPRF	See “Data Source (Reference)”
2.2	QPRF author and contact details	See “Data Source (Reference)”
3.	Prediction
3.1	Endpoint (OECD Principle 1)	Endpoint	Bioaccumulation (aquatic)
		Dependent variable	- Bioconcentration factor (BCF) - Bioaccumulation factor (BAF; 15 °C) - Biotransformation rate (kM) and half-life
3.2	Algorithm (OECD Principle 2)	Model or submodel name	BCFBAF Submodels: 1) Bioconcentration factor (BCF; Meylan et al., 1997/1999) 2) Biotransformation rate in fish (kM; Arnot et al., 2008a/b) 3) Arnot & Gobas BAF and steady-state BCF Arnot & Gobas, 2003)
		Model version	v. 3.01
		Reference to QMRF	Estimation of Bioconcentration, bioaccumulation and biotransformation in fish using BCFBAF v3.01 (EPI Suite v4.11)
		Predicted value (model result)	See “Results and discussion”
		Input for prediction	Chemical structure via CAS number or SMILES; log Kow (optional)
		Descriptor values	- SMILES: structure of the compound as SMILES notation - log Kow - Molecular weight
3.3	Applicability domain (OECD principle 3)	Domains:
		1) Bioconcentration factor (BCF; Meylan et al., 1997/1999)
		a) Ionic/non-Ionic	The substance is ionic.
		b) Molecular weight (range of test data set): - Ionic: 68.08 to 991.80 - Non-ionic: 68.08 to 959.17 (On-Line BCFBAF Help File, Ch. 7.1.3 Estimation Domain and Appendix G)	The substance is within range (468.56 g/mol).
		c) log Kow (range of test data set): - Ionic: -6.50 to 11.26 - Non-ionic: -1.37 to 11.26 (On-Line BCFBAF Help File, Ch. 7.1.3 Estimation Domain and Appendix G)	The substance is within range (0.8).
		d) Maximum number of instances of correction factor in any of the training set compounds (On-Line BCFBAF Help File, Appendix E)	Not applicable as correction factors were not used.
		2) Biotransformation rate in fish (kM; Arnot et al., 2008a/b)
		a) The substance does not appreciably ionize at physiological pH. (On-Line BCFBAF Help File, Ch. 7.2.3)	Not fulfilled
		b) Molecular weight (range of test data set): 68.08 to 959.17 (On-Line BCFBAF Help File, Ch. 7.2.3)	The substance is within range (468 .56 g/mol).
		c) The molecular weight is ≤ 600 g/mol. (On-Line BCFBAF Help File, Ch. 7.2.3)	fulfilled
		d) Log Kow: 0.31 to 8.70 (On-Line BCFBAF Help File, Ch. 7.2.3)	The substance is within range (0.8).
		e) The substance is no metal or organometal, pigment or dye, or a perfluorinated substance. (On-Line BCFBAF Help File, Ch. 7.2.3)	fulfilled
		f) Maximum number of instances of biotransformation fragments in any of the training set compounds (On-Line BCFBAF Help File, Appendix F)	exceeded by one number in two instances.
		3) Arnot & Gobas BAF and steady-state BCF Arnot & Gobas, 2003)
		a) Log Kow ≤ 9 (On-Line BCFBAF Help File, Ch. 7.3.1)	fulfilled
		b) The substance does not appreciably ionize. (On-Line BCFBAF Help File, Ch. 7.3.1)	Not fulfilled
		c) The substance is no pigment, dye, or perfluorinated substance. (On-Line BCFBAF Help File, Ch. 7.3.1)	fulfilled
3.4	The uncertainty of the prediction (OECD principle 4)	1. Bioconcentration factor (BCF; Meylan et al., 1997/1999) Statistical accuracy of the training data set (non-ionic plus ionic data): - Correlation coefficient (r^2) = 0.833 - Standard deviation = 0.502 log units - Absolute mean error = 0.382 log units   2. Biotransformation Rate in Fish (kM) Statistical accuracy (training set): - Correlation coefficient (r^2) = 0.821 - Correlation coefficient (Q^2) = 0.753 - Standard deviation = 0.494 log units - Absolute mean error = 0.383 log units   3. Arnot-Gobas BAF/BCF model No information on the statistical accuracy given in the documentation.
3.5	The chemical mechanisms according to the model underpinning the predicted result (OECD principle 5)	1. The BCF model is mainly based on the relationship between bioconcentration and hydrophobicity. The model also takes into account the chemical structure and the ionic/non-ionic character of the substance.   2. Bioaccumulation is the net result of relative rates of chemical inputs to an organism from multimedia exposures (e.g., air, food, and water) and chemical outputs (or elimination) from the organism.   3. The model includes mechanistic processes for bioconcentration and bioaccumulation such as chemical uptake from the water at the gill surface (BCFs and BAFs) and the diet (BAFs only), and chemical elimination at the gill surface, fecal egestion, growth dilution and metabolic biotransformation (Arnot and Gobas 2003). Other processes included in the calculations are bioavailability in the water column (only the freely dissolved fraction can bioconcentrate) and absorption efficiencies at the gill and in the gastrointestinal tract.

References

- Arnot JA, Gobas FAPC. 2003. A generic QSAR for assessing the bioaccumulation potential of organic chemicals in aquatic food webs. QSAR and Combinatorial Science 22: 337-345.

- Arnot JA, Mackay D, Parkerton TF, Bonnell M. 2008a. A database of fish biotransformation rates for organic chemicals. Environmental Toxicology and Chemistry 27(11), 2263-2270.

- Arnot JA, Mackay D, Bonnell M. 2008b.Estimating metabolic biotransformation rates in fish from laboratory data. Environmental Toxicology and Chemistry 27: 341-351.

- Meylan, W.M., Howard, P.H, Aronson, D., Printup, H. and S. Gouchie. 1997. "Improved Method for Estimating Bioconcentration Factor (BCF) from Octanol-Water Partition Coefficient", SRC TR-97-006 (2nd Update), July 22, 1997; prepared for: Robert S. Boethling, EPA-OPPT, Washington, DC; Contract No. 68-D5-0012; prepared by: ; Syracuse Research Corp., Environmental Science Center, 6225 Running Ridge Road, North Syracuse, NY 13212.

- Meylan, WM, Howard, PH, Boethling, RS et al. 1999. Improved Method for Estimating Bioconcentration / Bioaccumulation Factor from Octanol/Water Partition Coefficient. Environ. Toxicol. Chem. 18(4): 664-672 (1999). 

- US EPA (2012). On-Line BCFBAF Help File.

 

 

Identified Correction Factors (Appendix E), Biotransformation Fragments and Coefficient values (Appendix F)

 

No correction factors applied (Appendix E).

Appendix F: kM Biotransformation Fragments & Coefficient Values				.
The Training Set used to derive the Coefficient Values listed below contained a total of 421 compounds (see Appendix I for the compound list).				.
Fragment Description	Coefficient value	No. compounds containing fragment in total training set	Maximum number of each fragment in any individual compound	No. of instances of each fragment for the current substance
Aliphatic acid   [-C(=O)-OH]	0.38030117	1	2	3
Triazine ring (symmetric)	-0.01226285	2	1	1
Aromatic amine   [-NH2  or  -NH-]	-0.28895783	31	2	3
-CH2-  [linear]	0.02418707	109	28	15

 

 

Assessment of Applicability Domain Based on Molecular Weight and log Kow

 

1. Bioconcentration Factor (BCF; Meylan et al., 1997/1999)
Training set: Molecular weights	Ionic	Non-ionic
Minimum	68.08	68.08
Maximum	991.80	959.17
Average	244.00	244.00
Assessment of molecular weight	Molecular weight within range of training set.
Training set: Log Kow	Ionic	Non-ionic
Minimum	-6.50	-1.37
Maximum	11.26	11.26
Assessment of log Kow	Log Kow within range of training set.
2. Biotransformation Rate in Fish (kM; Arnot et al., 2008a/b)
Training set: Molecular weights
Minimum	68.08
Maximum	959.17
Average	259.75
Assessment of molecular weight	Molecular weight within range of training set.
Training set: Log Kow
Minimum	0.31
Maximum	8.70
Assessment of log Kow	Log Kow within range of training set.

 

Description of key information

Accumulation in organisms is not to be expected. 

Additional information

The compound consists of a triazine part and an amine part. Under environmental conditions it is present in its dissociated form (a triazine part and an amine part). The octanol-water partition coefficient (log Kow) of either of the compounds is well below 3 (triazine part: log Kow = 0.8; amine part: log Kow = -2.3) and thus an accumulation in organisms is not to be expected. This assumption is further supported by experimental data on the amine part and QSAR estimates on the triazine and the amine part, respectively. It can therefore be concluded that an accumulation in organissm is not to be expected.