Bis(4-(1,1,3,3-tetramethylbutyl)phenyl)amine

Bioaccumulation: aquatic / sediment

Link to relevant study record(s)

Reference

Endpoint:

bioaccumulation in aquatic species: fish

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:

Data is from authoritative database.

Qualifier:

according to guideline

Guideline:

other: Modelling database

Principles of method if other than guideline:

Prediction done using Bioconcentration factor (v12.1.0.50374).This particular module provides bioconcentration factor (BCF) values over the entire pH scale. Calculations are performed for both neutral and ionic species present at a given pH and utilize predicted values for LogP as well as pKa. The BCF and Koc values characterize the tendency for a compound to accumulate in aquatic organisms and soil respectively, putting these two values among the most important ones in the assessment of environmental fate of chemicals.

GLP compliance:

not specified

Radiolabelling:

not specified

Vehicle:

not specified

Test organisms (species):

other: aquatic organisms

Route of exposure:

aqueous

Test type:

other: predicted

Water / sediment media type:

natural water: freshwater

Reference substance (positive control):

not specified

Type:

BCF

Value:

> 1 000 000 dimensionless

Basis:

whole body w.w.

Calculation basis:

other: no data

Remarks on result:

other: at pH range 3-14

pH = 0.0 ; BCF = 243202 ; log(BCF) = 5.4 ± 1.0

pH = 1.0 ; BCF = 1752554 ; log(BCF) = 6.2 ± 1.0

pH = 2.0 ; BCF = 9335275 ; log(BCF) = 7.0 ± 1.0

pH = 3.0 ; BCF > 1000000.0

pH = 4.0 ; BCF > 1000000.0

pH = 5.0 ; BCF > 1000000.0

pH = 6.0 ; BCF > 1000000.0

pH = 7.0 ; BCF > 1000000.0

pH = 8.0 ; BCF > 1000000.0

pH = 9.0 ; BCF > 1000000.0

pH = 10.0 ; BCF > 1000000.0

pH = 11.0 ; BCF > 1000000.0

pH = 12.0 ; BCF > 1000000.0

pH = 13.0 ; BCF > 1000000.0

pH = 14.0 ; BCF > 1000000.0

Validity criteria fulfilled:

not specified

Conclusions:

Using Bio-concentration Factor (v12.1.0.50374) module the Bio-concentration Factor of the chemical estimated to be >1000000 dimensionless at range pH 3-14.

Executive summary:

Using Bio-concentration Factor (v12.1.0.50374) module the Bio-concentration Factor of the test chemical was estimated to be >1000000 dimensionless at pH range 3-14 . This value indicates that the chemical is bioaccumulative in aquatic organisms as this value exceeds 2000 criteria of CLP regulation.

Description of key information

Using Bio-concentration Factor (v12.1.0.50374) module the Bio-concentration Factor of the test chemical was estimated to be >1000000 dimensionless at pH range 3-14. This value indicates that the chemical is bioaccumulative in aquatic organisms as this value exceeds 2000 criteria of CLP regulation.

Key value for chemical safety assessment

BCF (aquatic species):

1 000 000 dimensionless

Additional information

Various studies have been reviewed for test chemical and its read across chemical for Bioaccumulation endpoint and their results are summarized below.

 

In first study Using Bio-concentration Factor (v12.1.0.50374) module the Bio-concentration Factor of the test chemical was estimated to be >1000000 dimensionless at pH range 3-14.

 

From CompTox Chemistry Dashboard using OPERA (OPEn (quantitative) structure-activity Relationship Application)  V1.02 model in which calculation based on PaDEL descriptors (calculate molecular descriptors and fingerprints of chemical)  the bioaccumulation i.e BCF for test substance was estimated to be 6140 dimensionless . The predicted BCF result was based on the 5 OECD principles

 

Last study was reviewed from authoritative database (HSDB) in this study the BCF value of test chemical estimated was 6000 dimensionless by using log Kow of 5.28 and regression derived equation and it is more than 2000 criteria of CLP regulation. On the basis of calculated BCF value it is concluded that chemical is bioaccumulative in aquatic organisms.

 

By considering results of all the studies mentioned above the BCF value of test chemical can be in range 6140-1000000. This range BCF value indicates that the test chemical is very bioaccumulative in nature.