1,3,5-tris(2,3-dibromopropyl)-1,3,5-triazine-2,4,6(1H,3H,5H)-trione

Bioaccumulation: aquatic / sediment

Link to relevant study record(s)

Reference

Endpoint:

bioaccumulation in aquatic species, other

Type of information:

(Q)SAR

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification

Remarks:

Internationally accepted method, EPI-Suite, EPA (USA)

Justification for type of information:

SOFTWARE: EPI-Suite v4.11 (BIOWIN v3.01)

SMILES USED AS INPUT FOR THE MODEL: C1(=O)N(CC(Br)CBr)C(=O)N(CC(Br)CBr)C(=O)N1CC(Br)CBr

The BCFBAF Program updates the BCF estimation methodology of the BCFWIN program by using an updated and better evaluated BCF database for selecting training and validation datasets. The exact same regression methodology used to derive the original BCFWIN method was used to derive the BCFBAF method for estimating BCF. The original estimation methodology used by the original BCFWIN program is described in a document prepared for the U.S. Environmental Protection Agency (Meylan et al., 1997). The estimation methodology was then published in journal article (Meylan et al, 1999).
The BCFBAF Program has also been expanded to include the screening estimation of whole body primary Biotransformation half-lives and rate constants for discrete organic chemicals in fish and the estimation of the Bioaccumulation factor by the Arnot-Gobas BAF-BCF model (Arnot and Gobas, 2003).

Qualifier:

according to guideline

Guideline:

other: REACH Guidance on QSARs R.6

Type:

BCF

Value:

202 L/kg

Type:

BAF

Value:

12.5 L/kg

Summary results: 

Log BCF (regression-based estimate):  2.31  (BCF = 202 L/kg wet-wt)
Biotransformation Half-Life (days) : 1.87e-005 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 1.10 (BAF = 12.5 L/kg wet-wt) 

 

Log BCF (regression-based estimate):

Log Kow used by BCF estimates: 4.00 (user entered)

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 = 2.306 (BCF = 202.4 L/kg wet-wt)

Whole Body Primary Biotransformation Rate Estimate for Fish:

TYPE	NUM	LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION	COEFF	VALUE
Frag	6	Aliphatic bromide   [-Br]	0.2734	1.6404
Frag	3	Urea   [N-C(=O)-N]	-1.2549	-3.7646
Frag	6	-CH2-  [linear]	0.0242	0.1451
Frag	3	-CH-   [linear]	-0.1912	-0.5737
L Kow	*	Log Kow =   4.00 (user-entered)	0.3073	1.2294
MolWt	*	Molecular Weight Parameter		-1.8686
Const	*	Equation Constant		-1.5371
RESULT	LOG Bio Half-Life (days)			-4.7291
RESULT	Bio Half-Life (days)			1.866e-005
NOTE	Bio Half-Life Normalized to 10 g fish at 15 deg C

Biotransformation Rate Constant:

kM (Rate Constant): 25 /day (10 gram fish) **
kM (Rate Constant): 14.06 /day (100 gram fish) **
kM (Rate Constant): 7.906 /day (1 kg fish) **
kM (Rate Constant): 4.446 /day (10 kg fish) **
** Predicted value exceeds theoretical whole body maximum value.
kM (Rate Constant) of 25 /day is recommended/applied for 10 g fish

 

Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
Estimated Log BCF (upper trophic) = 1.096 (BCF = 12.49 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 1.096 (BAF = 12.49 L/kg wet-wt)
Estimated Log BCF (mid trophic) = 1.222 (BCF = 16.67 L/kg wet-wt)
Estimated Log BAF (mid trophic) = 1.222 (BAF = 16.67 L/kg wet-wt)
Estimated Log BCF (lower trophic) = 1.260 (BCF = 18.18 L/kg wet-wt)
Estimated Log BAF (lower trophic) = 1.262 (BAF = 18.27 L/kg wet-wt)

Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
Estimated Log BCF (upper trophic) = 3.015 (BCF = 1034 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 3.373 (BAF = 2360 L/kg wet-wt)

Validity criteria fulfilled:

not applicable

Conclusions:

Calulated BCF is 202 L/kg wet-wt (Log BCF = 2.31, regression-based estimate).
Calculated BAF is 12.5 L/kg wet-wt (Log BAF = 1.10, Arnot-Gobas upper trophic).

Executive summary:

The bioaccumulation potential of substance AP 729 has been predicted using the EPI-Suite (v4.11) BCFBAF v3.01 models and gave the following results: 

BCF = 202 L/kg wet-wt (Log BCF = 2.31, regression-based estimate)
BAF = 12.5 L/kg wet-wt (Log BAF = 1.10, Arnot-Gobas upper trophic) 
Biotransformation Half-Life (days) = 1.87e-005  (normalized to 10 g fish)  

 

It is therefore concluded that the potential for bioaccumulation of the substance is low and biotrasformation is very fast.

Description of key information

The bioaccumulation potential of substance AP 729 has been predicted using the EPI-Suite (v4.11) BCFBAF v3.01 models and gave the following results: 

BCF = 202 L/kg wet-wt (Log BCF = 2.31, regression-based estimate)
BAF = 12.5 L/kg wet-wt (Log BAF = 1.10, Arnot-Gobas upper trophic) 
Biotransformation Half-Life (days) = 1.87e-005  (normalized to 10 g fish)  

 

It is therefore concluded that the potential for bioaccumulation of the substance is low and biotrasformation is very fast.

Key value for chemical safety assessment

BCF (aquatic species):

202 L/kg ww