bis(2-ethylhexyl) 4,4’-{6-[4-tert-butylcarbamoyl)anilino]-1,3,5-triazine-2,4-diyldiimino}dibenzoate

Bioaccumulation: aquatic / sediment

Link to relevant study record(s)

Reference

Endpoint:

bioaccumulation in aquatic species: fish

Type of information:

(Q)SAR

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

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

Justification for type of information:

Estimation of bioaccumulation in fish using EPIsuit BCFBAF v3.02

Guideline:

other: REACH guideline on QSAR(s) R.6

Principles of method if other than guideline:

- Meylan W, Howard PH, Aronson D, Printup H and Gouchie S. 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 W, Howard PH, Boethling RS, Aronson D, Printup H and Gouchie S. 1999. Improved Method for Estimating Bioconcentration / Bioaccumulation Factor from Octanol/Water Partition Coefficient. Environmental Toxicology and Chemistry 18(4): 664-672 (1999).

GLP compliance:

no

Remarks:

Not applicable

Key result

Type:

BCF

Value:

3.12 L/kg

Remarks on result:

other: QSAR predicted value

BCF (Bioconcentration Factor):
=============================
Log Kow (estimated) : 14.03
Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 4.12 (user entered)
Equation Used to Make BCF estimate:
Log BCF = 0.6598 log Kow - 0.333 + Correction
Correction(s): Value
Aromatic sym-triazine ring -0.517
Alkyl chains (8+ -CH2- groups) -1.374
Estimated Log BCF = 0.494 (BCF = 3.12 L/kg wet-wt)

Conclusions:

The bioconcentration factor in fish was estimated to be 3.12 L/kg wwt using the BCFBAF model in EPISuite v.411.

Executive summary:

The bioconcentration factor in fish was estimated using the BCFBAF model in EPISuite v.411. SMILES of the substance and the experimental log Kow of 4.12 were used as input for the model. The bioconcentration factor was estimated to be 3.12 L/kg wwt. 

Description of key information

BCF calculated by the BCFBAF program in EPI Suite using SMILES and the experimental log Kow value of 4.12.

Key value for chemical safety assessment

BCF (aquatic species):

3.12 L/kg ww

Additional information

The results of a QSAR are reliable and used as key information for this endpoint (Reliability 2). The bioconcentration factor in fish was estimated using the BCFBAF model in EPISuite v.411. The SMILES of the substance and experimental log Kow of 4.12 were used as input for the model.