2-Cyclopentene-1-acetic acid, ethyl ester

Acute Toxicity: oral

Administrative data

Endpoint:

acute toxicity: oral

Type of information:

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

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: The QSAR analysis has been performed according to the REACh Guidance on QSARs R.6, May/July 2008.

Data source

Reference

Reference Type:

other company data

Title:

Unnamed

Year:

2012

Report date:

2012

Materials and methods

Test guideline

Qualifier:

according to guideline

Guideline:

other: REACh Guidance on QSARs R.6, May/July 2008

Principles of method if other than guideline:

OECD Q(S)AR Toolbox prediction

GLP compliance:

not specified

Test type:

other: QSAR prediction

Limit test:

no

Test material

Test material information

Constituent 1

Reference substance name:

ethyl 2-(cyclopent-2-en-1-yl)acetate

EC Number:

605-150-6

Cas Number:

15848-49-4

Molecular formula:

C9H14O2

IUPAC Name:

ethyl 2-(cyclopent-2-en-1-yl)acetate

Details on test material:

SMILES:C1(CC(=O)OCC)=CCCC1

Test animals

Species:

other: Rat;Mouse;rat, Wistar (SPF);rabbit

Strain:

other: Sprague-Dawley;New Zealand White;Wistar

Administration / exposure

Route of administration:

oral: gavage

Results and discussion

Effect levels

Sex:

male/female

Dose descriptor:

LD50

Effect level:

2 510 mg/kg bw

Any other information on results incl. tables

The prediction was based on dataset comprised from the following descriptors: LD50
Estimation method: Linear approximation
Model equation:
LD50 = -424 (±1429) +962 (±363) * log Kow, mg/kg bw
Domain logical expression:Result: In Domain

(("a" and "b" ) and ("c" and "d" ) )

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Allyl AND Carboxylic acid ester AND Cycloalkene by Organic functional groups

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as High (Class III) by Toxic hazard classification by Cramer (with extensions)

Domain logical expression index: "c"

Parametric boundary:The target chemical should have a value of log Kow which is >= -1.09

Domain logical expression index: "d"

Parametric boundary:The target chemical should have a value of log Kow which is <= 6.43

Applicant's summary and conclusion

Interpretation of results:

not classified

Remarks:

Migrated information Criteria used for interpretation of results: EU

Conclusions:

Based on the predicted oral LD50 of 2510 mg/kg bw, the substance is not classified (NC) according to the criteria of the Directive 67/548/EEC or EU CLP Regulation (EC) 1272/2008 for acute lethality.

Executive summary:

The categorization for the grouping of analogues has been based on Functional Groups similarity, and only molecules contanining allyl, carboxylic acid ester and cycloalkene feature were included.

After applying a trend analysis of the analogues, the categorization is refined by Cramer class category. The only chemicals removed being of lower toxicity class, this refinement is considered conservative.

In order to follow a worst case approach, the clear outliers to the curve are then manually discarded, which increases the slope.

Those refinements do not, however, have any dramatic impact on the predicted LD50, which always stays above 2500mg/kg bw.

Any attempt of further refinement (by test conditions or other profilers) of the category only leads to an increase of the value of the LD50.

Based on the predicted oral LD50 of 2510 mg/kg bw, the substance is not classified (NC) according to the criteria of the Directive 67/548/EEC or EU CLP Regulation (EC) 1272/2008 for acute lethality.