Trimethoxy(3,3,3-trifluoropropyl)silane

Endpoint summary

Description of key information

Skin sensitisation, in-vitro/in chemico assessment

Introduction:

The prediction of the skin sensitising potential of ST2092NM was performed with BIOVIA Discovery Studio (TOPKAT) 2020, VEGA NIC 1.1.5 (CAESAR, IRFMN/JRC), OECD QSAR Toolbox 4.5, Toxtree 3.1.0 and DEREK Nexus 6.0.1.

Reliability is assigned to each prediction by expert judgement considering similar structures in the data set, prediction statistics, the applicability domain and alerts, where applicable.

Toxtree is based on classification trees and does not provide such information and thus no reliability is assigned.

Appraisal of (Q)SAR Modelling:

TOPKAT predicted ST2092NM to be sensitising, however considerations on structural similar compounds in the training set and prediction statistics indicate no confidence in the prediction.

The two VEGA models CAESAR and IRFMN/JRC predicted ST2092NM to be sensitising. The query compound is however out of the applicability domain of the models and the predictions therefore considered not reliable.

Prediction Results:

Model	Prediction result	Reliability
TOPKAT	Sensitising	Not reliable
CAESAR (VEGA)	Sensitising	Not reliable
IRFMN/JRC (VEGA)	Sensitising	Not reliable
OECD Toolbox	Not sensitising	Reliable
DEREK	Not Sensitising	Reliable
Toxtree	No alert for skin sensitisation reactivity domains triggered	Not applicable

 

Profiling with OECD Toolbox indicated the query compound not to be subject of biotic/abiotic metabolic transformation, while no protein binding alert for skin sensitisation was triggered for the compound itself. Using the structural feature of being an alkoxysilane<AND>alkyl halide<AND>silane (organic functional groups profiler) as primary grouping provided four not sensitising compounds which do not trigger a protein binding alert for skin sensitisation and which are not metabolised. In addition to their mechanistic and structural similarity, estimated water solubility and log K_ow of ST2092NM are within the range of values of the four compounds and thus substantiating the query compound to be within the applicability domain. Read-across is therefore considered reliable. 

DEREK predicted ST2092NM to be a non-sensitiser. The query structure does not match any structural alerts or examples for skin sensitisation in Derek. Additionally, the query structure does not contain any unclassified or misclassified features which indicates confidence in the prediction.

No alert for skin sensitisation reactivity domains or protein binding was triggered in Toxtree, thus substantiating the prediction results of OECD Toolbox and DEREK.

Conclusion:

With two reliable predictions indicating ST2092NM not to be sensitising and no relevant alerts triggered in Toxtree there might be an argument for a weight of evidence. However, three models predicted the query compound to be sensitising which suggests some uncertainty, although the predictions are not considered reliable. Confirmatory testing is therefore recommended.

As the exclusion criteria for testing according to ECHA are not met and the QSAR predictions are not considered conclusive for a weight of evidence, in vitro testing of ST2092NM should be performed. However, the absence of protein binding alerts in OECD Toolbox, DEREK and Toxtree and also the negative prediction results from DEREK and read-across with OECD Toolbox indicate that ST2092NM has no protein reactivity and thus suggesting the absence of a molecular initiating event (MIE) and also a negative outcome for the first key event (KE1) - protein binding -, of the skin sensitisation Adverse Outcome Pathway (AOP). It is therefore considered reasonable to proceed with test methods covering key events 2 (OECD 442D) and 3 (OECD 442E).

In-vitro testing:

OECD Guideline 442D (In Vitro Skin Sensitisation: ARE-Nrf2 Luciferase Test Method):

The purpose of this study was to support a predictive, adverse-outcome-pathway evaluation of whether the test item, ST2092NM, is likely to be a skin sensitizer using the ARE-Nrf2 Luciferase Test (KeratinoSens™).

The Imax for ST2092NM was 1.51 in test 1 and 1.94 in test 2. The Imax for both tests was >1.5 fold and statistically significant compared to the DMSO control. The EC1.5 was 1978.01 µM and 1581.23 µM for Tests 1 and 2, respectively. The cellular viability did not fall below 91.30% in test 1 and 90.18% in test 2 and therefore the IC30 and IC50 could not be calculated. Data showed no overall dose-response for luciferase induction.

All acceptance criteria for the positive control, cinnamic aldehyde, were met.

OECD Guideline 442E (In Vitro Skin Sensitisation: human Cell Line Activation Test (h-CLAT)):

The study is technically not feasible due to the substance rapid hydrloytic instability.

It was concluded that the test item gave a negative response in the ARE-Nrf2 Luciferase Test (KeratinoSens™), supporting the prediction that the test item is not a skin sensitizer.

Key value for chemical safety assessment

Skin sensitisation

Link to relevant study records

Reference

Reference 1

Endpoint:

skin sensitisation, other

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Reliability:

3 (not reliable)

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:

CAESAR
1 Substance
1.1 CAS number 429-60-7
1.2 EC number 207-059-3
1.3 Chemical name Trimethoxy(3,3,3-trifluoropropyl)silane
IUPAC (3,3,3-Trifluoropropyl)trimethoxysilane
Other ST2092NM

1.4 Structural formula

1.5 Structure codes
SMILES CO[Si](CCC(F)(F)F)(OC)OC
InChI 1S/C6H13F3O3Si/c1-10-13(11-2,12-3)5-4-6(7,8)9/h4-5H2,1-3H3
Other
Stereochemical features Not applicable

2 General Information
2.1 Date of QPRF 01 November 2020
2.2 Author and contact details Covance Central Laboratory Services SARL, Rheinstrasse 74, 4414 Füllinsdorf, Switzerland

3 Prediction
3.1 Endpoint (OECD Principle 1)
Endpoint Skin Sensitisation (None vs Sensitiser)
Dependent variable Classification as sensitiser or non-sensitiser
3.2 Algorithm (OECD Principle 2)
Model or submodel name Extension of the original CAESAR model for skin sensitisation (None vs Sensitiser) within VEGA 1.1.4
Model version 2.1.6
Reference to QMRF Not available
Predicted values (model result) Sensitiser
Predicted values (comments) According to VEGA's evaluation scheme the structure is a sensitizer but the result may be not reliable.
Input for prediction Smiles
Descriptor values Not provided
3.3 Applicability domain (OECD Principle 3)
Domains i. According to CAESARs evaluation scheme the predicted compound is outside the applicability domain of the model.
ii. Three fragments of the query structure have not been found and two have only been found infrequently in the compounds of the training set.
iii. Considerations on the mechanism domain are not applicable since statistical model.

Structural analogues
i. CAS: 326-06-7; 4,4,4-Trifluoro-1-phenyl-1,3-butanedione, sensitiser, predicted non-sensitiser
ii. CAS: 64-67-5; Diethylsulfate, sensitiser, predicted sensitiser
iii. CAS 141-05-9, Diethyl maleate, sensitiser, predicted sensitiser
iv. CAS: 87-69-4, Tartaric acid, sensitiser, predicted sensitiser

Consideration on structural analogues With 65.8%, the average similarity of the four most structurally similar analogues to the query structure is considered low. All structures are sensitiser, thus indicating high concordance with the prediction result for the query structure. Accuracy is moderate as one out of four was predicted false negatively.

3.4 The uncertainty of the prediction (OECD principle 4)
Uncertainty is indicated by low similarity, moderate accuracy and fragments of the query compound not found or found too infrequently in training set. The query compound is therefore considered to be out of the model’s applicability domain, hence not reliable

3.5 The chemical and biological mechanisms according to the model underpinning the predicted result (OECD principle 5)
Not applicable since statistical model

4 Adequacy (Optional)
4.1 Regulatory purpose Skin sensitisation endpoint for assessing the skin sensitisation potential with in vitro and in silico methods according to ECHA Guidance, Chapter R.7a, 2016.

4.2 Approach for regulatory interpretation of the model result
Result is directly applicable since no conversion of the result is required.

4.3 Outcome The query structure is out of the applicability domain of the model and there is no confidence in the prediction.

4.4 Conclusion The prediction is not considered reliable.

Qualifier:

no guideline followed

Principles of method if other than guideline:

- Principle of test: QSAR for skin sensitisation
- Short description of test conditions: n/a
- Parameters analysed / observed: QSAR for skin sensitisation

GLP compliance:

no

Run / experiment:

other: QSAR: CAESAR (VEGA)

Remarks on result:

other: According to VEGA's evaluation scheme the structure is a sensitizer but the result may be not reliable.

Interpretation of results:

study cannot be used for classification

Conclusions:

The model CAESAR predicted ST2092NM to be sensitising. The query compound is however out of the applicability domain of the models and the predictions therefore considered not reliable.

Reference 2

Endpoint:

skin sensitisation, other

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Reliability:

1 (reliable without restriction)

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:

DEREK (skin sensitisation)
1 Substance
1.1 CAS number 429-60-7
1.2 EC number 207-059-3
1.3 Chemical name Trimethoxy(3,3,3-trifluoropropyl)silane
IUPAC (3,3,3-Trifluoropropyl)trimethoxysilane
Other ST2092NM

1.4 Structural formula

1.5 Structure codes
SMILES CO[Si](CCC(F)(F)F)(OC)OC
InChI 1S/C6H13F3O3Si/c1-10-13(11-2,12-3)5-4-6(7,8)9/h4-5H2,1-3H3
Other
Stereochemical features Not applicable

2 General Information
2.1 Date of QPRF 01 November 2020
2.2 Author and contact details Covance Central Laboratory Services SARL, Rheinstrasse 74, 4414 Füllinsdorf, Switzerland,


3 Prediction
3.1 Endpoint (OECD Principle 1)
Endpoint Skin Sensitisation
Dependent variable Not applicable
3.2 Algorithm (OECD Principle 2)
Model or submodel name Skin sensitisation in mammal and DEREK EC3 model
Model version DEREK Nexus 6.0.1, Nexus: 2.2.1.
Knowledge Base: Derek KB 2018 1.1, Version 1.1 from 23/11/2017
DEREK EC3 Model 1.2.0
Reference to QMRF The QMRF with the identifier Q13-34-36-315 is available from the JRC QMRF inventory (http://qsardb.jrc.ec.europa.eu/qmrf).
Predicted values (model result) Skin sensitisation in mammal is NON-SENSITISER
Predicted values (comments) No misclassified or unclassified features
Input for prediction Smiles
Calculated descriptor values LogP 0.86; LogKp -3.44


3.3 Applicability domain (OECD Principle 3)
Domains Not applicable
Structural analogues Not applicable
Consideration on structural analogues Not applicable
3.4 The uncertainty of the prediction (OECD principle 4)
There are no uncertainty related issues. The query structure does not match any structural alerts or examples for skin sensitisation in Derek. Additionally, the query structure does not contain any unclassified or misclassified features and is consequently predicted to be a non-sensitiser

3.5 The chemical and biological mechanisms according to the model underpinning the predicted result (OECD principle 5)
The query structure does not match any structural alerts or examples for skin sensitisation in Derek.

4 Adequacy (Optional)
4.1 Regulatory purpose Skin sensitisation endpoint for assessing the skin sensitisation potential with in silico methods according to ECHA Guidance, Chapter R.7a, 2017.

4.2 Approach for regulatory interpretation of the model result
Result is directly applicable since no conversion of the result is required.

4.3 Outcome The prediction suggests the query compound to be not sensitising.

4.4 Conclusion As the query structure does not contain any unclassified or misclassified features the prediction is considered reliable.

Qualifier:

no guideline followed

Principles of method if other than guideline:

- Principle of test: QSAR for skin sensitisation
- Short description of test conditions: n/a
- Parameters analysed / observed: QSAR for skin sensitisation

GLP compliance:

no

Run / experiment:

other: QSAR: DEREK

Remarks on result:

no indication of skin sensitisation

Interpretation of results:

GHS criteria not met

Conclusions:

DEREK predicted ST2092NM to be a non-sensitiser. The query structure does not match any structural alerts or examples for skin sensitisation in Derek. Additionally, the query structure does not contain any unclassified or misclassified features which indicates confidence in the prediction.

Reference 3

Endpoint:

skin sensitisation, other

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Reliability:

3 (not reliable)

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:

IRFMN/JRC
1 Substance
1.1 CAS number 429-60-7
1.2 EC number 207-059-3
1.3 Chemical name Trimethoxy(3,3,3-trifluoropropyl)silane
IUPAC (3,3,3-Trifluoropropyl)trimethoxysilane
Other ST2092NM

1.4 Structural formula

1.5 Structure codes
SMILES CO[Si](CCC(F)(F)F)(OC)OC
InChI 1S/C6H13F3O3Si/c1-10-13(11-2,12-3)5-4-6(7,8)9/h4-5H2,1-3H3
Other
Stereochemical features Not applicable

2 General Information
2.1 Date of QPRF 01 November 2020
2.2 Author and contact details Covance Central Laboratory Services SARL, Rheinstrasse 74, 4414 Füllinsdorf, Switzerland

3 Prediction
3.1 Endpoint (OECD Principle 1)
Endpoint Skin Sensitisation (None vs Sensitiser)
Dependent variable Classification as sensitiser or non-sensitiser
3.2 Algorithm (OECD Principle 2)
Model or submodel name Skin sensitisation model IRFMN/JRC (None vs Sensitiser) within VEGA 1.1.4
Model version 1.0.0
Reference to QMRF Not available
Predicted values (model result) Sensitiser
Predicted values (comments) According to VEGA's evaluation scheme the structure is a sensitizer but the result may be not reliable.
Input for prediction Smiles
Descriptor values Not provided
3.3 Applicability domain (OECD Principle 3)
Domains i. According to CAESARs evaluation scheme the predicted compound is outside the applicability domain of the model.
ii. Three fragments of the query structure have not been found and two have only been found infrequently in the compounds of the training set.
iii. Considerations on the mechanism domain are not applicable since statistical model.

Structural analogues
i. CAS: 326-06-7; 4,4,4-Trifluoro-1-phenyl-1,3-butanedione, sensitiser, predicted non-sensitiser
ii. CAS: 112-07-2; Ethylene glycol monobutyl ether acetate, non-sensitiser, predicted non-sensitiser
iii. CAS 1583-94-1, non-sensitiser, predicted non-sensitiser
iv. CAS: 64-67-5, diethylsulfate, sensitiser, predicted sensitiser

Consideration on structural analogues With 67%, the average similarity of the four most structurally similar analogues to the query structure may be considered low. Two out of four structures are sensitiser, thus indicating low concordance with the prediction for the query structure. Accuracy is moderate as one was predicted false negatively.

3.4 The uncertainty of the prediction (OECD principle 4)
Uncertainty is indicated by low similarity, low concordance, moderate accuracy and fragments of the query compound not found or found too infrequently in training set. The query compound is therefore considered to be out of the model’s applicability domain, hence not reliable.

3.5 The chemical and biological mechanisms according to the model underpinning the predicted result (OECD principle 5)
Not applicable since statistical model

4 Adequacy (Optional)
4.1 Regulatory purpose Skin sensitisation endpoint for assessing the skin sensitisation potential with in vitro and in silico methods according to ECHA Guidance, Chapter R.7a, 2016.

4.2 Approach for regulatory interpretation of the model result
Result is directly applicable since no conversion of the result is required.

4.3 Outcome The query structure is out of the applicability domain of the model and there is no confidence in the prediction.

4.4 Conclusion The prediction is not considered reliable.

Qualifier:

no guideline followed

Principles of method if other than guideline:

- Principle of test: QSAR for skin sensitisation
- Short description of test conditions: n/a
- Parameters analysed / observed: QSAR for skin sensitisation

GLP compliance:

no

Run / experiment:

other: QSAR: IRFMN/JRC (VEGA)

Remarks on result:

other: According to VEGA's evaluation scheme the structure is a sensitizer but the result may be not reliable.

Interpretation of results:

study cannot be used for classification

Conclusions:

The VEGA model IRFMN/JRC predicted ST2092NM to be sensitising. The query compound is however out of the applicability domain of the models and the predictions therefore considered not reliable.

Reference 4

Endpoint:

skin sensitisation, other

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Reliability:

1 (reliable without restriction)

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
QSAR Toolbox 4.4.1

2. MODEL (incl. version number)
QSAR Toolbox 4.4.1
Database version: 4.4.1
TPRF v4.4.1

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CO[Si](CCC(F)(F)F)(OC)OC

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Please see attached justificaiton

5. APPLICABILITY DOMAIN
Please see attached justification

6. ADEQUACY OF THE RESULT
Profiling with OECD Toolbox indicated the query compound not to be subject of biotic/abiotic metabolic transformation, while no protein binding alert for skin sensitisation was triggered for the compound itself. Using the structural feature of being an alkoxysilanealkyl halidesilane (organic functional groups profiler) as primary grouping provided four not sensitising compounds which do not trigger a protein binding alert for skin sensitisation and which are not metabolised (Please see Table: Category members used for read-across with OECD Toolbox in Overall remarks, attachments section below). In addition to their mechanistic and structural similarity, estimated water solubility and log Kow of ST2092NM are within the range of values of the four compounds and thus substantiating the query compound to be within the applicability domain. Read-across is therefore considered reliable.

Qualifier:

no guideline followed

Principles of method if other than guideline:

- Principle of test: QSAR for skin sensitisation
- Short description of test conditions: n/a
- Parameters analysed / observed: QSAR for skin sensitisation

GLP compliance:

no

Run / experiment:

other: QSAR: OECD Toobox

Remarks on result:

no indication of skin sensitisation

Interpretation of results:

GHS criteria not met

Conclusions:

Profiling with OECD Toolbox indicated the query compound not to be subject of biotic/abiotic metabolic transformation, while no protein binding alert for skin sensitisation was triggered for the compound itself. Using the structural feature of being an alkoxysilanealkyl halidesilane (organic functional groups profiler) as primary grouping provided four not sensitising compounds which do not trigger a protein binding alert for skin sensitisation and which are not metabolised. In addition to their mechanistic and structural similarity, estimated water solubility and log Kow of ST2092NM are within the range of values of the four compounds and thus substantiating the query compound to be within the applicability domain. Read-across is therefore considered reliable.

Reference 5

Endpoint:

skin sensitisation, other

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Reliability:

3 (not reliable)

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:

TOPKAT
1 Substance
1.1 CAS number 429-60-7
1.2 EC number 207-059-3
1.3 Chemical name Trimethoxy(3,3,3-trifluoropropyl)silane
IUPAC (3,3,3-Trifluoropropyl)trimethoxysilane
Other ST2092NM

1.4 Structural formula

1.5 Structure codes
SMILES CO[Si](CCC(F)(F)F)(OC)OC
InChI 1S/C6H13F3O3Si/c1-10-13(11-2,12-3)5-4-6(7,8)9/h4-5H2,1-3H3
Other
Stereochemical features Not applicable

2 General Information
2.1 Date of QPRF 01 November 2020
2.2 Author and contact details Covance Central Laboratory Services SARL, Rheinstrasse 74, 4414 Füllinsdorf, Switzerland

3 Prediction
3.1 Endpoint (OECD Principle 1)
Endpoint Skin Sensitisation (None vs Sensitiser)
Dependent variable Classification as sensitiser or non-sensitiser
3.2 Algorithm (OECD Principle 2)
Model or submodel name Toxicity Prediction (Extensible) Skin sensitisation (None vs Sensitiser)
Model version 4.5
Reference to QMRF The corresponding QMRF with the identifier Q17-46-0042 is available at https://qsardb.jrc.ec.europa.eu/qmrf/. The original data set was extended with 66 additional compounds from the Envigo database.
Predicted values (model result) Sensitiser
Predicted values (comments) A Bayesian score of -0.71 being less than the threshold distance of 10 to the best split of -1.098 suggests low confidence in the prediction.
Input for prediction Smiles
Calculated descriptor values Descriptor Value
LogP 3.288
Molecular weight (g/mol) 218.246
Number of hydrogen bond donors 0
Number of hydrogen bond acceptors 3
Number of rotatable bonds in the molecule 6
The fraction of polar surface area over the total molecular surface area 0.114
FCFP_12: Unit functional class extended-connectivity atom type fingerprint with a maximum length of 12 bonds Not applicable

3.3 Applicability domain (OECD Principle 3)
Domains i. All properties and OPS components are within expected ranges.
ii. One fingerprint features of the query molecule has not been found in the compounds of the training set.
iii. Considerations on the mechanism domain are not applicable since the contributing FCFP_12 features of the model are selected purely on their Bayesian score (statistical model)
Structural analogues
i. Methyl dihydrojasmonate, sensitiser, predicted sensitiser
ii. 3;5;5-Trimethylhexyl acetate, non-sensitiser, predicted non-sensitiser
iii. 4-Acetoxy-3-N-pentyltetrahydropyran, sensitiser, predicted sensitiser
iv. 3-Methoxyphenyl benzoate, sensitiser, predicted sensitiser

Consideration on structural analogues With 0.56 the average distance of the four most similar analogues in the training set to the query structure is considered large and hence structural similarity low. Three out of four structures are sensitiser, thus indicating only moderate with the predicted result of query structure. Accuracy between predicted and actual result is high as all four structures were predicted correctly.

3.4 The uncertainty of the prediction (OECD principle 4)
Uncertainty is indicated due to low similarity, the Bayesian score, moderate concordance and a fragment not found in the structures of the training set suggests no confidence in the prediction.

3.5 The chemical and biological mechanisms according to the model underpinning the predicted result (OECD principle 5)
Not applicable since statistical model

4 Adequacy (Optional)
4.1 Regulatory purpose Skin sensitisation endpoint for assessing the skin sensitisation potential with in vitro and in silico methods according to ECHA Guidance, Chapter R.7a, 2016.

4.2 Approach for regulatory interpretation of the model result
Result is directly applicable since no conversion of the result is required.

4.3 Outcome The prediction suggests the query compound to be sensitising, but there is no confidence in the prediction.

4.4 Conclusion The prediction is not considered reliable.

Qualifier:

no guideline followed

Principles of method if other than guideline:

- Principle of test: QSAR for skin sensitisation
- Short description of test conditions: n/a
- Parameters analysed / observed: QSAR for skin sensitisation

GLP compliance:

no

Run / experiment:

other: QSAR: TOPKAT

Remarks on result:

other: The prediction suggests the query compound to be sensitising, but there is no confidence in the prediction.

Interpretation of results:

study cannot be used for classification

Conclusions:

TOPKAT predicted ST2092NM to be sensitising, however considerations on structural similar compounds in the training set and prediction statistics indicate no confidence in the prediction.

Reference 6

Endpoint:

skin sensitisation, other

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Reliability:

4 (not assignable)

Rationale for reliability incl. deficiencies:

results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, and documentation / justification is limited

Justification for type of information:

1. SOFTWARE
Toxtree (stimation of Toxic Hazard - Decision Tree Approach)

2. MODEL (incl. version number)
v3.1.0-1851

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CO[Si](CCC(F)(F)F)(OC)OC

4. APPLICABILITY DOMAIN
Toxtree is based on classification trees and does not provide such information and thus no reliability is assigned. All original model results are presented in the software printout section.

Qualifier:

no guideline followed

Principles of method if other than guideline:

- Principle of test: QSAR for skin sensitisation
- Short description of test conditions: n/a
- Parameters analysed / observed: QSAR for skin sensitisation

GLP compliance:

no

Run / experiment:

other: QSAR: TOXTREE

Remarks on result:

no indication of skin sensitisation

Interpretation of results:

study cannot be used for classification

Conclusions:

No alert for skin sensitisation reactivity domains or protein binding was triggered in Toxtree.

Endpoint conclusion

Endpoint conclusion:

no adverse effect observed (not sensitising)

Additional information:

An LLNA study is proposed to conclude the assessment of skin sensitisation, as the Q(SAR) predictions and single (negative) in-vitro result are not considered fully adequate for classification and risk assessment based on a weight of evidence approach.

Respiratory sensitisation

Endpoint conclusion

Endpoint conclusion:

no study available