Butanoic acid, 4-[[4-[7-chloro-6-(1,1-dimethylethyl)-3H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]amino]-4-oxo-, tetradecyl ester

Bioaccumulation: aquatic / sediment

Description of key information

As part of the PBT assessment, the substance was entered into the EPI Suite program and a prediction made for bioaccumulation. The regression-based and Arnot-Gobas methods indicated that the substance has a BCF << 2000 L/kg; therefore it can be concluded that the substance does not meet the B or vB criteria.

Key value for chemical safety assessment

BCF (aquatic species):

166 L/kg ww

Additional information

As part of the PBT assessment for this substance, it was necessary to consider its bioaccumulation potential. As part of this assessment, as no bioaccumulation experimental studies are known to have been undertaken the substance was entered into the EPI Suite program and a prediction made for bioaccumulation. Bioconcentration Factors (BCF) have been estimated using EPI Suite, based on a calculated Log Kow of 9.67 and using the regression-based and Arnot-Gobas methods.

 

Output from BCFBAF v3.01 model

SMILES: O=C(OCCCCCCCCCCCCCC)CCC(=O)(Nc1ccc(c2nn3c(n2)c(CL)c(C(C)(C)C)n3)cc1)

MOL FOR: C32 H47 CL1 N5 O3

MOL WT: 585.22

 

Summary Results:

Log BCF (regression-based estimate): 2.22 (BCF = 166 L/kg wet-wt)

Biotransformation Half-Life (days): 9.88 (normalised to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): 2.79 (BAF = 618 L/kg wet-wt)

 

BCF (Bioconcentration Factor):

Log Kow (estimated): 9.67

Log Kow used by BCF estimates: 9.67

Equation Used to Make BCF estimate: Log BCF = -0.49 log Kow + 7.554 + Correction

Correction(s): Alkyl chains (8+ -CH2- groups); Value = -0.596

Estimated Log BCF = 2.221 (BCF = 166.2 L/kg wet-wt)

 

Whole Body Primary Biotransformation Rate Estimate for Fish:

TYPE	NUM	LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION	COEFF	VALUE
Frag	1	Linear C4 terminal chain [CCC-CH3]	0.0341	0.0341
Frag	1	Ester [-C(=O)-O-C]	-0.7605	-0.7605
Frag	1	Amide [-C(=O)-N or -C(=S)-N]	-0.5952	-0.5952
Frag	1	Aromatic chloride [-CL]	0.3778	0.3778
Frag	1	Carbon with 4 single bonds & no hydrogens	-0.2984	-0.2984
Frag	1	Triazole Ring	0.3225	0.3225
Frag	4	Aromatic-H	0.2664	1.0655
Frag	4	Methyl [-CH3]	0.2451	0.9804
Frag	15	-CH2- [linear]	0.0242	0.3628
Frag	2	Number of fused 5-carbon aromatic rings	0.0000	0.0000
Frag	1	Benzene	-0.4277	-0.4277
L Kow	*	Log Kow = 9.67 (KowWin estimate)	0.3073	0.29711
MolWt	*	Molecular Weight Parameter		-1.5007
Const	*	Equation Constant		-1.5371
RESULT		LOG Bio Half-Life (days)		0.9947
RESULT		Bio Half-Life (days)		9.878
NOTE		Bio Half-Life Normalized to 10 g fish at 15 deg C

 

Biotransformation Rate Constant:

kM (Rate Constant): 0.07017 /day (10 gram fish)

kM (Rate Constant): 0.03946 /day (100 gram fish)

kM (Rate Constant): 0.02219 /day (1 kg fish)

kM (Rate Constant): 0.01248 /day (10 kg fish)

 

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

- Estimated Log BCF (upper trophic) = 0.701 (BCF = 5.023 L/kg wet-wt)

- Estimated Log BAF (upper trophic) = 2.791 (BAF = 617.8 L/kg wet-wt)

- Estimated Log BCF (mid trophic) = 0.821 (BCF = 6.62 L/kg wet-wt)

- Estimated Log BAF (mid trophic) = 3.109 (BAF = 1286 L/kg wet-wt)

- Estimated Log BCF (lower trophic) = 0.858 (BCF = 7.216 L/kg wet-wt)

- Estimated Log BAF (lower trophic) = 3.303 (BAF = 2010 L/kg wet-wt)

 

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

- Log BCF (upper trophic) = 2.248 (BCF = 176.9 L/kg wet-wt)

- Log BAF (upper trophic) = 5.948 (BAF = 8.87e+005 L/kg wet-wt)