Reaction mass of meso-2-{[4-(2-{4-[(oxiran-2-yl)methoxy]phenyl}-1,1-dichloroethylidene-2 yl)phenoxy]methyl}oxirane and 2RS)-2-({4-[2-(4-{[(2RS)-oxiran-2-yl]methoxy}phenyl)-1,1-dichloroethylidene-2-yl]phenoxy}methyl)oxirane

Eye irritation

Administrative data

Endpoint:

eye irritation, other

Remarks:

QSAR prediction

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

1st September 2020

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification

Justification for type of information:

SOFTWARE and MODEL
OECD QSAR Toolbox v4.2

SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
ClC(Cl)=C(c1ccc(OCC2CO2)cc1)c1ccc(OCC2CO2)cc1

SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
[Explain how the model fulfils the OECD principles for (Q)SAR model validation. Consider attaching the QMRF or providing a link]
- Defined endpoint: Eye Irritation
- Defined domain of applicability: Log Kow, OECD HPV Chemical categories, Substance Type, Eye Ionization at pH 7.4
- Appropriate measures of goodness-of-fit and robustness and predictivity:
The statistics (shown in the attached category report) related to the utilised trend are automatically
calculated by the Toolbox, together with plots that reflect the statistical performance of the trend. Visual
inspection of the chemical structures of the analogues shows relative diversity in chemical structures
selected to be the source substances for the selected target. For each chemical, it's MMAS value has
been plotted against the Log Kow. Only subcategories with valid domain applicability have been used. In
the present prediction, impurities were not taken into consideration.
- Mechanistic interpretation:
The eye irritation potential of LME 11082 has been predicted as negative based on the read across
utilised for data gap filling. The chemical structure of he substance is available in target information and
the structure of those used in the category can be found in the category report, above their calculated
structure similarities.

Further information can be found in the prediction and cetgory reports attached

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2020

Report date:

2020

Materials and methods

Test guideline

Qualifier:

according to guideline

Guideline:

other: Produced in accordance with ECHA guidance on how to use or report QSARs

Version / remarks:

Practical Guide – How to use and report (Q)SARs
Reference: ECHA-16-B-09-EN
Cat. Number: ED-AE-10-005-EN
ISBN: 978-92-9247-809-4
ISSN: 1831-6727
DOI: 10.2823/81818
Publ.date: July 2016
Language: EN

GLP compliance:

no

Test material

Test material information

Constituent 1

Reference substance name:

meso-2-{[4-(2-{4-[(oxiran-2-yl)methoxy]phenyl}-1,1-dichloroethylidene -2- yl)phenoxy] methyl} oxirane

Molecular formula:

C20 H18 Cl2 O4

IUPAC Name:

meso-2-{[4-(2-{4-[(oxiran-2-yl)methoxy]phenyl}-1,1-dichloroethylidene -2- yl)phenoxy] methyl} oxirane

Test material form:

solid

Details on test material:

Batch GRM193K01
Manufactured 19.07.2019
exp date : 03.09.2021
Density 1.32 g/cm3 at 23°C

Specific details on test material used for the study:

SMILES:
ClC(Cl)=C(c1ccc(OCC2
CO2)cc1)c1ccc(OCC2CO
2)cc1

Results and discussion

In vivo

Results

Irritation parameter:

other: MMAS

Basis:

mean

Time point:

other: Not specified

Score:

13.3

Reversibility:

not specified

Irritant / corrosive response data:

The MMAS (modified maximum average score is calculated per animal from the 24 hour observations based corneal effects (capacity x area x 5), iris effects (x5) and conjunctival effects (redness + chemosis + discharge scores). The total possible is 80 (cornea) + iris (10) plus conjunctivae (20), ie a maximum of 110.

The prediction model calculates the expected overall MMAS from testing data available on the category substances.

Applicant's summary and conclusion

Interpretation of results:

Category 2A (irritating to eyes) based on GHS criteria

Conclusions:

By using certain cut-off values for the MMAS, a com-pound is classified as a non-irritant (score 0-25), irritant (score25-59) or severe irritant (score>59).
The predicted MMAS score for this substance is 13.3 but could potentially be as high as 35, based on variance within the category set of substances. Therefore, the substance should be classified as Category 2A, Irritating to the eyes.