Registration Dossier

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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

Administrative data

Description of key information

Skin irritation/corrosion:

Not irritant to skin. No structural alerts were identified for skin irritation/corrosion using Nexus Derek and Toxtree (WoE, Kr.2)

Eye irritation/corrosion:

Not irritant to eyes. No structural alerts were identified for eye irritation/corrosion using Nexus Derek and Toxtree (WoE, Kr.2).

Key value for chemical safety assessment

Skin irritation / corrosion

Link to relevant study records

Referenceopen allclose all

Endpoint:
skin irritation / corrosion, 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 used: Skin Irritation/ Skin Corrosion

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Smiles: CC(C)(O)C1CCC(C)(O)CC1

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached document from Toxtree website discussing the profiler used to generate this prediction.

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
Test system:
other: QSAR study
Source species:
other: not applicable
Cell type:
other: not applicable
Cell source:
other: not applicable
Source strain:
other: not applicable
Details on animal used as source of test system:
not applicable
Justification for test system used:
QSAR study result
Vehicle:
other: not applicable
Details on test system:
not applicable
Control samples:
other: not applicable
Amount/concentration applied:
not applicable
Duration of treatment / exposure:
not applicable
Duration of post-treatment incubation (if applicable):
not applicable
Number of replicates:
not applicable
Species:
other: not applicable
Strain:
other: not applicable
Details on test animals or test system and environmental conditions:
not applicable
Type of coverage:
other: not applicable
Preparation of test site:
other: not applicable
Vehicle:
other: not applicable
Controls:
other: not applicable
Amount / concentration applied:
not applicable
Duration of treatment / exposure:
not applicable
Observation period:
not applicable
Number of animals:
not applicable
Details on study design:
QSAR study
Irritation / corrosion parameter:
other: QSAR result
Remarks on result:
no indication of irritation
Other effects / acceptance of results:
No structural alerts were identified for skin irritation/skin corrosion for 4-(2-hydroxypropan-2-yl)-1-methylcyclohexan-1-ol using Toxtree v3.1.0.
Interpretation of results:
GHS criteria not met
Conclusions:
Toxtree evaluation showed no alerts for skin irritation/ skin corrosion.
Executive summary:

Toxtree v3.1.0 was used to predict the skin irritation/corrosion potential of 4-(2-hydroxypropan-2-yl)-1-methylcyclohexan-1-ol

The query structure does not match any structural alerts or examples for skin irritation/corrosion in Toxtree.

Toxtree evaluation showed no alerts for skin irritation/corrosion.

Endpoint:
skin irritation / corrosion, other
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
28 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:
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: CC(C)(O)C1CCC(C)(O)CC1

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF

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
Test system:
other: QSAR study result
Source species:
other: not applicable
Cell type:
other: not applicable
Cell source:
other: not applicable
Source strain:
other: not applicable
Details on animal used as source of test system:
Not applicable
Justification for test system used:
QSAR study result
Vehicle:
other: not applicable
Details on test system:
Not applicable
Control samples:
other: not applicable
Amount/concentration applied:
Not applicable
Duration of treatment / exposure:
Not applicable
Duration of post-treatment incubation (if applicable):
Not applicable
Number of replicates:
Not applicable
Species:
other: not applicable
Strain:
other: not applicable
Details on test animals or test system and environmental conditions:
Not applicable
Type of coverage:
other: not applicable
Preparation of test site:
other: not applicable
Vehicle:
other: not applicable
Controls:
other: not applicable
Amount / concentration applied:
not applicable
Duration of treatment / exposure:
not applicable
Observation period:
not applicable
Number of animals:
not applicable
Details on study design:
QSAR study result
Irritation / corrosion parameter:
other: QSAR result
Remarks on result:
no indication of irritation
Other effects / acceptance of results:
No structural alerts for skin irritation/corrosion were identified for 4-(2-hydroxypropan-2-yl)-1-methylcyclohexan-1-ol using Nexus Derek.
Interpretation of results:
GHS criteria not met
Conclusions:
DEREK Nexus evaluation showed no alerts for skin irritation/corrosion.
Executive summary:

DEREK software ( Derek Nexus: 6.1.0, Nexus: 2.3.0, Lhasa Ltd.) was used to predict the skin irritation/corrosion potential of 4-(2-hydroxypropan-2-yl)-1-methylcyclohexan-1-ol

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

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

Endpoint conclusion
Endpoint conclusion:
no adverse effect observed (not 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: CC(C)(O)C1CCC(C)(O)CC1

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 study result
GLP compliance:
no
Species:
other: not applicable
Strain:
other: not applicable
Details on test animals or tissues and environmental conditions:
not applicable
Vehicle:
other: not applicable
Controls:
other: not applicable
Amount / concentration applied:
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
Details on study design:
QSAR study
Irritation parameter:
other: QSAR result
Remarks on result:
no indication of irritation
Other effects / acceptance of results:
Toxtree evaluation showed no alerts for eye irritation/corrosion.
Interpretation of results:
GHS criteria not met
Conclusions:
Toxtree evaluation showed no alerts for eye irritation/corrosion.
Executive summary:

Toxtree v3.1.0 was used to predict the eye irritation/corrosion potential  of 4-(2-hydroxypropan-2-yl)-1-methylcyclohexan-1-ol

The query structure does not match any structural alerts or examples for eye irritation/corrosion in Toxtree.

Toxtree evaluation showed no alerts for eye irritation/corrosion.

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 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: CC(C)(O)C1CCC(C)(O)CC1

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 4-(2-hydroxypropan-2-yl)-1-methylcyclohexan-1-ol

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:
no adverse effect observed (not irritating)

Respiratory irritation

Endpoint conclusion
Endpoint conclusion:
no study available

Additional information

Skin irritation/corrosion

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

Based on the results from evaluations using two QSAR models (Nexus Derek and Toxtree), 4-(2-hydroxypropan-2-yl)-1-methylcyclohexan-1-ol was predicted as non-irritating to skin. No structural alerts were identified for skin irritation/corrosion using Nexus Derek and Toxtree.

Eye irritation/corrosion:

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

Based on the results from evaluations using two QSAR models (Nexus Derek and Toxtree), 4-(2-hydroxypropan-2-yl)-1-methylcyclohexan-1-ol was predicted as non-irritating to eyes. No structural alerts were identified for eye irritation/corrosion using Nexus Derek and Toxtree.

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:

Skin irritation:

Based on the available data, the test substance is not classified as irritant to skin according to the Annex VI of the Regulation (EC) No. 1272/2008 (CLP) and the GHS. 

 

Eye irritation:

Based on the available data, the test substance is not classified as irritant to eyes according to the Regulation (EC) No. 1272/2008 (CLP) and the GHS.

 

Respiratory irritation:

No data was available regarding respiratory irritation.