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Environmental fate & pathways

Bioaccumulation: aquatic / sediment

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Reference
Endpoint:
bioaccumulation in aquatic species, other
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Justification for type of information:
Estimated data generated using the EPI Suite program developed by the USEPA.
Qualifier:
according to
Guideline:
other: Modeling database
Principles of method if other than guideline:
Prediction done using BCFBAF (v3.01) model
GLP compliance:
not specified
Radiolabelling:
not specified
Vehicle:
not specified
Test organisms (species):
other: Fish
Route of exposure:
aqueous
Test type:
not specified
Water / sediment media type:
natural water: freshwater
Test temperature:
25 deg.C
Reference substance (positive control):
not specified
Temp.:
25 °C
Type:
BCF
Value:
352.7 L/kg
Basis:
whole body w.w.
Calculation basis:
other: estimated
Remarks on result:
other: Non-bioaccumulative

BCFBAF Program (v3.01) Results:

==============================

SMILES : CN(C)c1ccc(C(O)(c3ccc(NC)cc3)c2ccc(N(C)C)cc2)cc1

CHEM :

MOL FOR: C24 H29 N3 O1

MOL WT : 375.52

--------------------------------- BCFBAF v3.01 --------------------------------

Summary Results:

Log BCF (regression-based estimate): 2.55 (BCF = 353 L/kg wet-wt)

Biotransformation Half-Life (days) : 0.672 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): 2.41 (BAF = 255 L/kg wet-wt)

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 4.37

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 = 2.547 (BCF = 352.7 L/kg wet-wt)

Validity criteria fulfilled:
not specified
Conclusions:
Using BCFBAF Program (v3.00) model of EPI suite (2018) the estimated bio concentration factor (BCF) for test chemical is 352.7 L/kg wet-wt at 25 deg. c which does not exceed the bioconcentration threshold of 2000. Therefore it is concluded that test chemical is nonbioaccumulative in food chain.
Executive summary:

Using BCFBAF Program (v3.00) model of EPI suite (2018) the estimated bio concentration factor (BCF) for test chemical is 352.7 L/kg wet-wt at 25 deg. c which does not exceed the bioconcentration threshold of 2000. Therefore it is concluded that test chemical  is nonbioaccumulative in food chain.

Description of key information

Using BCFBAF Program (v3.00) model of EPI suite (2018) the estimated bio concentration factor (BCF) for test chemical is 352.7 L/kg wet-wt at 25 deg. c which does not exceed the bioconcentration threshold of 2000. Therefore it is concluded that test chemical  is nonbioaccumulative in food chain.

Key value for chemical safety assessment

Additional information

Predicted data studies and experimental study have been done for bioccumulation in aquatic organisms endpoint of test chemical and its read across chemical and their results are summarized below

The first prediction was done by using BCFBAF Program (v3.00) model of EPI suite (2018) the estimated bio concentration factor (BCF) for test chemical is 352.7 L/kg wet-wt at 25 deg. c which does not exceed the bioconcentration threshold of 2000. Therefore it is concluded that test chemical  is nonbioaccumulative in food chain.

Another prediction was done by using Bio-concentration Factor (v12.1.0.50374) module the Bio-concentration Factor at range pH 0-14  of the test chemical was estimated to be  in range 1.0- 888 dimensionless. These values indicate that the test chemicalis non-bioaccumulative in aquatic organisms as this value does not exceed 2000 criteria.

Next study was experimental study reviewed from authoritative database (HSDB) in this the Bioaccumulation test was conducted for estimating the bioconcentration factor (BCF) of test chemical.The bioconcentration factor was determined to be 500 dimesionless, from an estimated log Pow of 8.69 and a regression derived equation. This suggests that the potential for bioconcentration of test substance in aquatic organisms is low.

By considering all the studies mentioned above BCF value of test chemical is expected to be in range of 352 -888 dimensionless therefore it is concluded that test chemical is non bioaccumulative in nature.