Osalmid

Eye irritation

Administrative data

Endpoint:

eye irritation, other

Remarks:

QSAR prediction

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Study period:

January 2016

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: QSAR Toolbox version 3.3.5.17

2. MODEL (incl. version number). Database version: 3.8.3/3.1.2

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL

4. 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: Human Health Hazards; Irritation / Corrosion (HT Version 20120101phrasegroup_T46-1)
- Unambiguous algorithm:OECD principle 2.
Read-across from category members
Experimental values for the target chemical (if any) were not used in prediction calculations
- Defined domain of applicability: OECD Principle 3, the target chemical falls within applicability domain.
- Appropriate measures of goodness-of-fit and robustness and predictivity: The prediction is based on 5 neighbours' values, 4 of them equal to prediction.
- Mechanistic interpretation:Prediction confidence is measured by the p-value = 1.97E-10 (very strong confidence)

5. APPLICABILITY DOMAIN
[Explain how the substance falls within the applicability domain of the model]
The target chemical FALLS within applicability domain
- Descriptor domain:similarity boundary.
- Structural and mechanistic domains: Target: Oc1ccccc1C(=O)Nc1ccc(O)cc1
Threshold=50%, Dice(Atom pairs;Topologic torsions;Atom centered fragments;Cycles)
Atom type; Count H attached; Hybridization
- Similarity with analogues in the training set: 50%
- Other considerations (as appropriate): The target chemical should have a value of log Kow which is >= 1.86 and <=4.31. Thes are the parametric boundaries

Cross-reference

Reason / purpose for cross-reference:

(Q)SAR model reporting (QMRF)

Data source

Reference

Reference Type:

other: QSAR Toolbox prediction based on read-across

Title:

Unnamed

Year:

2016

Report date:

2016

Materials and methods

Test guideline

Guideline:

other: REACH Guidance on QSARs R.6

Test material

Test material information

Constituent 1

Reference substance name:

Osalmid

EC Number:

208-385-9

EC Name:

Osalmid

Cas Number:

526-18-1

Molecular formula:

C13H11NO3

IUPAC Name:

2-hydroxy-N-(4-hydroxyphenyl)benzamide

Test material form:

solid: particulate/powder

Remarks:

White or off-white crystalline powder

Specific details on test material used for the study:

SMILES : O=C(Nc1ccc(O)cc1)c2ccccc2(O)
Log Kow: 2.47

Test system

Details on study design:

Toxicity of the target chemical (not irritating) is predicted from category members using read-across based on 5 values (not irritating x4, irritating x1) from 5 nearest neighbours compared by prediction descriptors.
Category members are single chemicals or mixtures and are selected based on the profile of the target chemical. Only chemicals having experimental data are listed in the category.
The target chemical FALLS within applicability domain of the prediction.

Results and discussion

In vivo

Results

Irritation parameter:

other: log Kow

Basis:

mean

Remarks:

Takes mode value from the 5 nearest neighbours

Time point:

other: NA

Score:

>= 0

Remarks on result:

no indication of irritation

Remarks:

Log Kow ≥2.47

Irritant / corrosive response data:

The prediction is based on 5 neighbours' values, 4 of them equal to prediction.
Prediction confidence is measured by the p-value = 1.97E-10 (very strong confidence)

Applicant's summary and conclusion

Interpretation of results:

GHS criteria not met

Conclusions:

Not irritating