Reaction mass of 3,6,9-trioxaundecane-1,11-diol and 2,2'-oxydiethanol and 2,2'-(ethylenedioxy)diethanol and 3,6,9,12-tetraoxatetrade

Bioaccumulation: aquatic / sediment

Administrative data

Endpoint:

bioaccumulation: aquatic / sediment

Type of information:

read-across based on grouping of substances (category approach)

Adequacy of study:

supporting study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: Accepted QSAR estimation method, according to ECHA Chapter R.7c guidance (2008). Substance is considered to be within the structural (aliphatic ether, aliphatic alcohol) and parametric (log Kow) domains of the model.

Justification for type of information:

Read across is based on the category approach. Please refer to attached category document.

Cross-reference

Cross-reference 1

Reason / purpose for cross-reference:

reference to same study

Cross-reference 2

Reason / purpose for cross-reference:

reference to other study

Data source

Reference

Reference Type:

publication

Title:

Improved Method for Estimating Bioconcentration / Bioaccumulation Factor from Octanol/Water Partition Coefficient

Author:

Meylan WM, Howard PH, Boethling RS

Year:

1999

Bibliographic source:

Environ. Toxicol. Chem. 18(4): 664-672

Materials and methods

Principles of method if other than guideline:

The estmation is made using the U.S. EPA EPI Suite v4.10, and the embedded BCFBAF model v3.01. The estimation method and training set data are described in the cited reference of Meylan et al. 1999.

GLP compliance:

no

Test material

Test material information

Constituent 1

Reference substance name:

3,6,9-trioxaundecane-1,11-diol

EC Number:

203-989-9

EC Name:

3,6,9-trioxaundecane-1,11-diol

Cas Number:

112-60-7

Molecular formula:

C8H18O5

IUPAC Name:

2,2'-[oxybis(ethane-2,1-diyloxy)]diethanol

Constituent 2

Reference substance name:

Tetraethylene glcyol

IUPAC Name:

Tetraethylene glcyol

Details on test material:

Test substance molecular structure entered to model as SMILES notation.
SMILES code: O(CCOCCOCCO)CCO

Specific details on test material used for the study:

Details on properties of test surrogate or analogue material (migrated information):
not applicable

Sampling and analysis

Details on sampling:

not applicable

Test solutions

Vehicle:

no

Details on preparation of test solutions, spiked fish food or sediment:

not applicable

Test organisms

Details on test organisms:

Generic fish BCF value is estimated, based on training set using a number of different fish species

Study design

Test type:

other: QSAR estimation based on structure and log Kow

Test conditions

Hardness:

not applicable

Test temperature:

not applicable

pH:

not applicable

Dissolved oxygen:

not applicable

TOC:

not applicable

Salinity:

not applicable

Details on test conditions:

not applicable

Nominal and measured concentrations:

not applicable

Details on estimation of bioconcentration:

Based on input SMILES code, and estimated log Kow value of -2.02, the model identified the occurrence of two aliphatic alcohol, two aliphatic ether, and eight methylene carbon (CH2) groups. A correction for molecular weight and an equation constant are also used in deriving BCF from the correlation with log Kow .

Results and discussion

Bioaccumulation factor

Type:

BCF

Value:

3.2 L/kg

Basis:

whole body w.w.

Details on kinetic parameters:

not applicable

Metabolites:

not applicable

Results with reference substance (positive control):

not applicable

Details on results:

not applicable

Reported statistics:

not applicable

Any other information on results incl. tables

not applicable

Applicant's summary and conclusion

Conclusions:

The estimated BCF value is 3.2 L/kg w.w., based on correlation of log Kow and BCF values, with corrections for specific structural features and molecular weight. The substance is concluded to have very low potential for bioaccumulation in the aquatic environment.

Executive summary:

not applicable