1,2,4-Benzenetricarboxylic acid, mixed branched tridecyl and isodecyl esters

Bioaccumulation: aquatic / sediment

Administrative data

Endpoint:

bioaccumulation in aquatic species: fish

Type of information:

(Q)SAR

Remarks:

Migrated phrase: estimated by calculation

Adequacy of study:

key study

Study period:

not applicable

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: The reliability rating is 2 because the data are calculated

Justification for type of information:

SOFTWARE: EPISuite v4.11
MODEL (incl. version number): BCFBAF v3.01
SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL: CC(CCCCCCCOC(=O)(c1cc(C(=O)(OCCCCCCCC(C)C))c(C(=O)(OCCCCCCCCCCC(C)C))cc1))C
SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL & APPLICABILITY DOMAIN: see attached justification

Data source

Reference

Reference Type:

other: Computer model

Title:

Unnamed

Year:

2012

Materials and methods

Test guideline

Qualifier:

according to guideline

Guideline:

other: Computer Model

Principles of method if other than guideline:

The bioconcentration factor (BCF) was calculated by the BCFBAF (v3.01) EPI SuiteTM computer model that estimates the BCF based upon chemical structure and log octanol-water partition coefficient. BCF estimates the fish bioconcentration factor and its logarithm.

GLP compliance:

no

Test material

Test material information

Constituent 1

Reference substance name:

1,2,4-Benzenetricarboxylic acid, mixed branched tridecyl and isodecyl esters

EC Number:

615-086-0

Cas Number:

70225-05-7

Molecular formula:

(isodecyl triester) C39H64O6 (branched isotridecyl triester) C48H76O6

IUPAC Name:

1,2,4-Benzenetricarboxylic acid, mixed branched tridecyl and isodecyl esters

Constituent 2

Reference substance name:

Ester reaction products of branched tridcanol, isodeanol with trimellitic anhydride

IUPAC Name:

Ester reaction products of branched tridcanol, isodeanol with trimellitic anhydride

Details on test material:

SMILES notation used: CC(CCCCCCCOC(=O)(c1cc(C(=O)(OCCCCCCCC(C)C))c(C(=O)(OCCCCCCCCCCC(C)C))cc1))C. This represent one of many possible isomeric structures for the ester reaction products of isodecyl and isotridecyl alcohols with trimellitic anhydride, the registrant test substance

Radiolabelling:

no

Results and discussion

Bioaccumulation factor

Type:

BCF

Value:

3.16

Basis:

other: Calculated

Time of plateau:

0 d

Calculation basis:

other: EPiSuite 4.11

Remarks on result:

other: BCFBAF v3.01

Remarks:

Conc.in environment / dose:NA

Any other information on results incl. tables

Time of plateau was not applicable to calculated BCF value. Value of 0 day was entered so as to fill in field since there was no choice to enter none or not applicable.

Applicant's summary and conclusion

Validity criteria fulfilled:

yes

Conclusions:

The test substance has a low potential to bioconcentrate, based on an estimated BCF value of 3.16 from EPI Suite v4.11. This indicates that the substance is not likely to be bioaccumulative.

Executive summary:

The test substance has a low potential to bioconcentrate, based on estimated BCF values of 3.16. In addition, the substance has a calculated Log Kow of 16.01.  As pointed out in the REACH guidance document, Chapter R11.1.3.2 (bioaccumulation assessment, pg 28), “the aquatic BCF of a substance is probably lower than 2000 L/kg if the calculated Log Kow is higher than 10” (ECHA 2008). Collectively, these calculations support the conclusion that the ester reaction products of branched tridecanol, isodecanol with trimellitic anhydride is unlikely to be bioaccumulative.