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Eye irritation

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Administrative data

Endpoint:
eye irritation: in vitro / ex vivo
Remarks:
In silico prediction
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
Not applicable
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
- OECD QSAR Toolbox

2. MODEL- V4.1

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CCCc1ccc(OC)cc1 and CAS: 104-45-0

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: Human Health Hazards -> Irritation / Corrosion -> in Vitro -> Eye
- Unambiguous algorithm:
takes the mode value from the nearest 5 neighbours
- Defined domain of applicability:
PRedictions are within the domain
- Appropriate measures of goodness-of-fit and robustness and predictivity:
The prediction is based on 6 values, 3 of them (60.0%) equal to predicted value
Prediction confidence is measured by the p-value: 3.13E-07
- Mechanistic interpretation:
See attached QPRF for further details

5. APPLICABILITY DOMAIN
- Descriptor domain:
- log Kow: from 3.01 to 4.3, Undefined Endpoint: highly irritating (x1); not classified (x1); slightly irritating (x1); not
irritating (x3)
- Structural and mechanistic domains:
Inclusion rules by BfR, substance type, Exclusion rules by BfR, chemical elements, structure similarity
- Similarity with analogues in the training set:
See attached QPRF for further details


6. ADEQUACY OF THE RESULT
Read across prediction for eye irritation; predicted: not irritating. This result is considered adequate.

Data source

Reference
Reference Type:
other: QSAR model
Title:
QSAR Toolbox version 4.1
Author:
OECD
Year:
2017
Bibliographic source:
OECD QSAR Toolbox version 4.1. Available from http://toolbox.oasis-lmc.org/?section=download

Materials and methods

Test guideline
Qualifier:
according to guideline
Guideline:
other: REACH guidance on QSARs

Test material

Constituent 1
Chemical structure
Reference substance name:
p-propylanisole
EC Number:
203-203-4
EC Name:
p-propylanisole
Cas Number:
104-45-0
Molecular formula:
C10H14O
IUPAC Name:
1-methoxy-4-propylbenzene

Results and discussion

In vitro

Results
Irritation parameter:
other: Overall prediction
Run / experiment:
No details reported.
Vehicle controls validity:
other: No details reported.
Negative controls validity:
other: No details reported.
Positive controls validity:
other: No details reported.
Remarks on result:
no indication of irritation

Any other information on results incl. tables

The OECD Toolbox software prediction for the predicted endpoint eye irritation has the predicted value of 'not irritating'. The prediction is based on 6 values, 3 of them (50.0%) equal to predicted value. Prediction confidence is measured by the p-value: 3.137E-07.

Applicant's summary and conclusion

Interpretation of results:
GHS criteria not met
Conclusions:
The OECD Toolbox software prediction for the predicted endpoint eye irritation has the predicted value of 'not irritating'. The prediction is based on 6 values, 3 of them (50.0%) equal to predicted value. Prediction confidence is measured by the p-value: 3.137E-07.
Executive summary:

The OECD Toolbox software prediction for the predicted endpoint eye irritation has the predicted value of 'not irritating'. The prediction is based on 6 values, 3 of them (50.0%) equal to predicted value. Prediction confidence is measured by the p-value: 3.137E-07.