Bis[2-(diethylamino)ethyl] adipate

Acute Toxicity: oral

Administrative data

Endpoint:

acute toxicity: oral

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, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification

Justification for type of information:

According to REACH Article 13(1) and Article 25(1), in order to avoid animal testing, testing on vertebrate animals for the purpose of REACH shall be undertaken only as a last resort. QSAR is performed.
It is also necessary to take measures limiting duplication of other tests. In line with the Guidance on Information Requirements and Chemical Safety Assessment Chapter R.7a: Endpoint specific guidance Version 6.0 July2017 the registrant want to avoid acute toxicity testing on animals and will perform a QSAR based assessment.

Data source

Reference

Reference Type:

other company data

Title:

Unnamed

Year:

2018

Materials and methods

Test guideline

Qualifier:

no guideline available

Principles of method if other than guideline:

The template of the current report is based on "GUIDANCE DOCUMENT ON THE
VALIDATION OF (QUANTITATIVE) STRUCTURE-ACTIVITY RELATIONSHIPS MODELS"
published by OECD (September, 2007) and "GUIDANCE ON INFORMATION
REQUIREMENTS AND CHEMICAL SAFETY ASSESSMENT / CHAPTER R.6: QSARS AND
GROUPING OF CHEMICALS" published by ECHA (May, 2008).
The report provides information about the target substance, chemical characteristics
used for the grouping, the resulting boundaries of the group of chemicals (applicability
domain), the type of data gap filling approach that was applied (read-across, trend
analysis or QSAR models), the predicted result(s) and in the Annex information about
the category members or training set and test set chemicals.
The chemicals are ordered by the distance to the target substance within the
descriptors space. Only chemicals with experimental data are listed as category
members.
Depending on the settings selected by the user, detailed information (incl. 2D image
and profiling results) is provided for some chemicals while more limited information
(CAS, name, SMILES) is provided for others.
If not otherwise specified, the experimental values are reported in bold, recalculated
experimental values are reported in bold & italic and calculated values are reported in
regular font.

GLP compliance:

no

Test type:

other: QSAR Method

Test material

Test material information

Constituent 1

Reference substance name:

Bis[2-(diethylamino)ethyl] adipate

EC Number:

240-610-6

EC Name:

Bis[2-(diethylamino)ethyl] adipate

Cas Number:

16545-00-9

Molecular formula:

C18H36N2O4

IUPAC Name:

1,6-bis[2-(diethylamino)ethyl] hexanedioate

impurity 1

Reference substance name:

2-diethylaminoethanol

EC Number:

202-845-2

EC Name:

2-diethylaminoethanol

Cas Number:

100-37-8

Molecular formula:

C6H15NO

IUPAC Name:

2-(diethylamino)ethanol

Test material form:

liquid

Test animals

Species:

other: QSAR Method

Strain:

not specified

Sex:

not specified

Administration / exposure

Route of administration:

other: QSAR Method

Vehicle:

other: QSAR Method

Results and discussion

Effect levels

Key result

Sex:

not specified

Dose descriptor:

LD50

Effect level:

3 720 mg/kg bw

Based on:

test mat.

Remarks on result:

other: QSAR Toolbox prediction based on read-across

Any other information on results incl. tables

Below is a summary table for endpoint & descriptor values for the target chemical and the first 10

category members.

Experimental values from data matrix are presented in bold font. Recalculated endpoint values (if

required by selected data usage option in Gap Filling) are presented in italic font. Recalculated endpoint

values based on experimental data only are presented in bold and italic font.

Endpoint(s)

Human Health

Hazards; Acute

Toxicity

mg/kg

Descriptor(s)

log Kow

-

0 Target chemical

1 Cat. member No. 1

2 Cat. member No. 2

3 Cat. member No. 3

4 Cat. member No. 4

5 Cat. member No. 5

6 Cat. member No. 6

7 Cat. member No. 7

8 Cat. member No. 8

9 Cat. member No. 9

10

Cat. member No. 10

- 2.75

3.16E+03 2.47

5.00E+03 3.24

1.48E+03 3.78

3.16E+03 3.83

2.73E+03 4.16

8.53E+03 4.16

1.16E+04 4.29

5.00E+03 4.71

4.70E+03 6.30

2.00E+03 7.13

Applicant's summary and conclusion

Interpretation of results:

GHS criteria not met

Conclusions:

Toxicity of the target chemical (3.72E+03 mg/kg) is predicted from category members using read-across based on 6 values within the range 1.48E+03 - 8.53E+03 mg/kg from 6 nearest neighbours compared by prediction descriptors.

Executive summary:

Toxicity of the target chemical (3.72E+03 mg/kg) is predicted from category members using read-across based on 6 values within the range 1.48E+03 - 8.53E+03 mg/kg from 6 nearest neighbours compared by

prediction descriptors. Category members are single chemicals or mixtures and are selected based on the profile of the target chemical. Only chemicals having experimental data are listed in the category.

The target chemical FALLS within applicability domain of the prediction (see Section 4.3 for details). The data used for calculating the current prediction is taken from 24 experimental values selected from

the following database(s): 1. ECHA CHEM