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Diss Factsheets

Administrative data

Description of key information

Skin irritation/corrosion:

Irritant to skin (OECD Guideline 404)

Eye irritation/corrosion:

Irritating to eyes (WoE, Kr.2).

Key value for chemical safety assessment

Skin irritation / corrosion

Link to relevant study records
Reference
Endpoint:
skin irritation: in vivo
Type of information:
experimental study
Adequacy of study:
key study
Study period:
11 May 1998 to 25 May 1998
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
other: A GLP compliant study conducted in compliance with agreed protocols, with no or minor deviations from standard test guidelines and/or minor methodological deficiencies, which do not affect the quality of the relevant results.
Qualifier:
according to guideline
Guideline:
OECD Guideline 404 (Acute Dermal Irritation / Corrosion)
Deviations:
no
GLP compliance:
yes
Species:
rabbit
Strain:
New Zealand White
Details on test animals or test system and environmental conditions:
TEST ANIMALS
- Source: JEGARD, 22120 Yffniac, France
- Weight at study initiation: average weight 2.8 kg
- Diet : complete pelleted rabbit maintenance diet ERGILAP Anco, COFNA (37000 Tours, France)
- Housing: Individual housing on floor grid
- Acclimation period: at least 5 days

ENVIRONMENTAL CONDITIONS
- in accordance with the requirements of 86/609/EEC guideline
Type of coverage:
semiocclusive
Preparation of test site:
shaved
Vehicle:
not specified
Controls:
no
Amount / concentration applied:
TEST MATERIAL
- Amount(s) applied (volume or weight with unit): 0.5 mL/rabbit
Duration of treatment / exposure:
4 hours
Observation period:
14 days after patch removal
Number of animals:
Three - two males and one female
Details on study design:
TEST SITE
- Area of exposure: 2.5 x 2.5 cm gauze held in place with 5 x 5 cm 'Micropore' fastening tape.
- Type of wrap if used: 10 cm wide stretch tape fastened around the trunk by adhesive tape of the same width.

REMOVAL OF TEST SUBSTANCE
- Washing (if done): residual test substance was removed using cotton wool moistened with distilled water.
- Time after start of exposure: 4 hours

SCORING SYSTEM:
The skin was observed at 1, 24, 48 and 72 hours and extended no more than 14 days to establish reversibility. Any irritation was scored using the numerical scale below:

Erythema and eschar formation
No erythema 0
Very slight erythema 1
Well defined erythema 2
Moderate to severe erythema 3
Severe erythema 4

Oedema formation
No oedema 0
Very slight oedema 1
Slight oedema 2
Moderate oedema 3
Severe oedema 4
Irritation parameter:
erythema score
Basis:
mean
Time point:
24 h
Score:
2
Max. score:
4
Irritation parameter:
erythema score
Basis:
mean
Time point:
48 h
Score:
2
Max. score:
4
Irritation parameter:
erythema score
Basis:
mean
Time point:
72 h
Score:
1.7
Max. score:
4
Reversibility:
fully reversible within: day eight for two animals; very slight erythema seen in one animal at the end of the observation period
Irritation parameter:
edema score
Basis:
mean
Time point:
24 h
Score:
3
Max. score:
4
Irritation parameter:
edema score
Basis:
mean
Time point:
48 h
Score:
2.3
Max. score:
4
Irritation parameter:
edema score
Basis:
mean
Time point:
72 h
Score:
2
Max. score:
4
Reversibility:
fully reversible within: day eight for two animals; very slight erythema seen in one animal at the end of the observation period
Irritation parameter:
erythema score
Basis:
animal #1
Time point:
24/48/72 h
Score:
2
Max. score:
4
Irritation parameter:
erythema score
Basis:
animal #2
Time point:
24/48/72 h
Score:
2
Max. score:
4
Irritation parameter:
erythema score
Basis:
animal #3
Time point:
24/48/72 h
Score:
1.7
Max. score:
4
Irritation parameter:
edema score
Basis:
animal #1
Time point:
24/48/72 h
Score:
3
Max. score:
4
Irritation parameter:
edema score
Basis:
animal #3
Time point:
24/48/72 h
Score:
2.3
Max. score:
4
Irritation parameter:
edema score
Basis:
animal #3
Time point:
24/48/72 h
Score:
2
Max. score:
4
Reversibility:
fully reversible within: 6 days
Irritant / corrosive response data:
One hour after patch removal, very slight to well defined erythema (scores 1 and 2) and moderate to severe oedema (scores 3 and 4) were seen in all animals. During the following 72 hours of the test, erythema reactions increased in two animals but decreased in one and oedema reactions decreased in all animals.

The reversibility of these reactions was complete for two animals 6 and 8 days after treatment. The remaining animal still had very slight erythema at the end of the observation period.
Other effects:
Structural modifications were observed between days 2 and 3; a cutaneous thickening associated with a dryness of the skin in all animals and a slight loss of skin in one animal.

Table 1: Individual values of skin reactions

   Scores           Mean scores  Scores   
 Animal number  1 hour (D1)  24 hours  48 hours  72 hours  over 24-72h  D5  D6
 Erythema                     
 7255  1  2  2  2  2.0  2  2
 7270  1  2  2  2  2.0  2  1
 7278  2  2  2  1  1.7  1  1
 Oedema                     
 7255  4  3  3  3  3.0  2  2
 7270  3  3  2  2  2.3  2  2
 7278  3  3  2  1  2.0  1  0
Interpretation of results:
irritating
Remarks:
Migrated information Criteria used for interpretation of results: EU
Conclusions:
Under the conditions of the test, the test substance was determined to be a skin irritant.
Executive summary:

In a GLP compliant skin irritation study conducted in line with standardised guideline OECD 404, the skin irritancy of the test substance was determined. Under the conditions of the test, following application of the test substance for four hours under a semi-occlusive patch, very slight to well defined erythema and moderate to severe oedema was seen in all animals. During the following 72 hours, erythema reactions increased in two animals but decreased in one and oedema reactions decreased in all animals. The reversibility of these reactions was complete for two animals 6 and 8 days after treatment and the remaining animal still had very slight erythema at the end of the observation period. The test substance is considered to be a skin irritant.

Endpoint conclusion
Endpoint conclusion:
adverse effect observed (irritating)

Eye irritation

Link to relevant study records

Referenceopen allclose all

Endpoint:
eye irritation, other
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
10-10-2020
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 limited documentation / justification
Justification for type of information:
1. SOFTWARE
Toxtree

2. MODEL (incl. version number)
Toxtree v3.1.0
Profiler applied: Eye irritation and corrosion

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Smiles: CC1=CCC(C1(C)C)CC=O


4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
No QMRF is currently available for this endpoint from the model developer. Toxtree documentation discussing irritation profilers have been provided.

5. APPLICABILITY DOMAIN
See attached report

6. ADEQUACY OF THE RESULT
See attached report
Qualifier:
no guideline followed
Principles of method if other than guideline:
QSAR analysis.
GLP compliance:
no
Species:
other: not applicable.
Strain:
other: not applicable.
Vehicle:
other: Not applicable
Controls:
other: not applicable
Amount / concentration applied:
Other: not applicable.
Duration of treatment / exposure:
Other: not applicable.
Observation period (in vivo):
Other: not applicable.
Duration of post- treatment incubation (in vitro):
Other: not applicable.
Number of animals or in vitro replicates:
Other: not applicable.
Details on study design:
QSAR analysis
Irritation parameter:
other: Toxtree prediction
Remarks on result:
positive indication of irritation
Other effects / acceptance of results:
Other effects / acceptance of results
Structural alerts were identified for eye irritation/corrosion for the test substance using Toxtree v3.1.0.
Interpretation of results:
Category 2 (irritating to eyes) based on GHS criteria
Conclusions:
Toxtree evaluation showed alerts for eye irritation/corrosion. Therefore, the test substance is classified into category 2, H319 according to the Regulation (EC) No. 1272/2008.
Executive summary:

 



Toxtree v3.1.0 was used to predict the eye irritation/corrosion potential of 2-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]acetaldehyde.


The query structure does match structural alerts or examples for eye irritation/corrosion.


Toxtree evaluation showed alerts for eye irritation/corrosion. Therefore, the test substance is considered as irritating to eyes and classified into category 2, H319 according to CLP and UN GHS criteria.




Endpoint:
eye irritation, other
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
28-09-2020
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:
1. SOFTWARE
Derek Nexus: 6.1.0, Nexus: 2.3.0, Lhasa Ltd.

2. MODEL (incl. version number)
Derek KB 2020 1.0. Version 1.0. Last Modified Date: 26/03/2020 09:28:54. Certified by: Lhasa Limited, Leeds, Yorkshire, UK.

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Smiles: CC1=CCC(C1(C)C)CC=O

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
No QMRF is currently available for this irritation endpoints from the model developer. See attached documentation from Nexus Derek discussing irritation endpoints.

5. APPLICABILITY DOMAIN
See attached report

6. ADEQUACY OF THE RESULT
See attached report
Qualifier:
no guideline followed
Principles of method if other than guideline:
QSAR study result
GLP compliance:
no
Species:
other: not applicable
Strain:
other: not applicable
Vehicle:
other: not applicable
Controls:
other: not applicable
Duration of treatment / exposure:
not applicable
Observation period (in vivo):
not applicable
Duration of post- treatment incubation (in vitro):
not applicable
Number of animals or in vitro replicates:
not applicable
Irritation parameter:
other: QSAR result
Remarks on result:
no indication of irritation
Interpretation of results:
GHS criteria not met
Conclusions:
DEREK Nexus evaluation showed no alerts for eye irritation/corrosion.
Executive summary:

DEREK software ( Derek Nexus: 6.1.0, Nexus: 2.3.0, Lhasa Ltd.) was used to predict the eye irritation/corrosion potential  of 2-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]acetaldehyde.


The query structure does not match any structural alerts or examples for eye irritation/corrosion in Derek. Additionally, the query structure does not contain any unclassified or misclassified features and is consequently predicted to be non-irritating to eyes.


 DEREK Nexus evaluation showed no alerts for eye irritation/corrosion.

Endpoint conclusion
Endpoint conclusion:
adverse effect observed (irritating)

Respiratory irritation

Endpoint conclusion
Endpoint conclusion:
no study available

Additional information

Eye irritation/corrosion:

Two QSARs predictions are available and considered as WoE (Kr.2).

1- DEREK software ( Derek Nexus: 6.1.0, Nexus: 2.3.0, Lhasa Ltd.) was used to predict the eye irritation/corrosion potential  of 2-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]acetaldehyde. The query structure does not match any structural alerts or examples for eye irritation/corrosion in Derek.

2- Toxtree v3.1.0 was used to predict the eye irritation/corrosion potential of 2-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]acetaldehyde.The query structure does match structural alerts or examples for eye irritation/corrosion.Toxtree evaluation showed alerts for eye irritation/corrosion. Therefore, the test substance is considered as irritating to eyes and classified into category 2, H319 according to CLP and UN GHS criteria.

Based on the results from the two evaluations, the test substance is considered as irritating to eyes by WoE approach.

Skin irritation/corrosion:

Two GLP compliant studies were performed, one each in accordance with standardised guidelines OECD 404 and EU Method B.4, both with a sufficient level of detail to assess the quality of the presented data. The studies were performed to a good standard and were assigned a reliability score of 1 using the principle for assessing data quality as set out in Klimisch (1997). The key study is the most recently performed study and was slightly better presented. This study concluded that the substance was a skin irritant whereas the supporting study concluded that the substance was not. However, the erythema classification score for the supporting study almost met the criteria for classifying the substance as a skin irritant and so it is considered that the substance should be classified as such.

Justification for classification or non-classification

Harmonised classification:


The substance has no harmonized classification according to the Regulation (EC) No. 1272/2008 and to the GHS.


 


Self classification:


Eye irritation:


Based on the available data, the test substance is classified as irritant to eyes into category 2, H319 according to the Regulation (EC) No. 1272/2008 (CLP) and the GHS.


 


Skin irritation:


In line with Directive 67/548/EEC and Regulation 1272/2008, the test substance is considered to be classified as a skin irritant. Under Directive 67/548/EEC the substance has been classified as Xi (Irritant) and R38 (Irritating to skin). Under Regulation 1272/2008, the substance has been classified as Skin Irrit. 2 and H315 (Causes skin irritation).


 


Respiratory irritation:


No data was available regarding respiratory irritation.