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Toxicological information

Eye irritation

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Administrative data

Endpoint:
eye irritation: in vitro / ex vivo
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
13/03/2018-14/03/2018
Reliability:
2 (reliable with restrictions)
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:
1. SOFTWARE


2. MODEL (incl. version number)
: iSafeRabbit Eye Irritation High Accuracy-QSAR (HA-QSAR) v1.1.

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
: OCC(O)C(O)CO

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint:
Eye Irritation/Corrosion potential
- Unambiguous algorithm:
- Defined domain of applicability:
- Appropriate measures of goodness-of-fit and robustness and predictivity:
- Mechanistic interpretation:
- Experimental validation : QSAR) model v1.1 validated for the chemical group in question, i.e. polyols (alcohols). The QSAR is based on validated data for a current training set of 295 chemicals derived from eye irritation/corrosion studies on rabbits.

5. APPLICABILITY DOMAIN
- Descriptor domain:
The test substance 1,2,3,4-Butanetetrol is within applicability domain of the iSafeRabbit® eye irritation/corrosion prediction model, with the exception of the the descriptor domain of water solubility. However, the solubility of 3.63 ×107 mg/L, is in close proximity of the maximum WS value of the domain range (2.4 × 107) which means the prediction may considered as an extrapolation.
- Structural fragment domain : 1,2,3,4-Butanetetrol is a four carbon alcohol of the type polyol, which is inside the structural fragment domain of iSafeRabbit® eye prediction model.
- Mechanistic domains:
N/A
- Statistics :
The statistical validation of the iSafeRabbit® eye irritation/corrosion prediction model was evaluated by quantifying the number of substances for which the output of the eye irritation model corresponds to a correct prediction, based on the fully validated in-vivo eye irritation result for each substance. This number of correct predictions is then divided by the total number of substances in the training set for the relevant chemical group, i.e. alcohols and given as a number and as a percentage. This percentage is 80% of correct predictions

6. ADEQUACY OF THE RESULT
QSAR model adapted specifically to test guideline: OECD 405, EU B.4. then result can be interpreted in term of eye irritation potential

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2018
Report Date:
2018

Materials and methods

Test guideline
Qualifier:
equivalent or similar to
Guideline:
other: REACH Guidance on QSARs R.6
Version / remarks:
QSAR following OECD 405
GLP compliance:
not specified

Test material

Reference
Name:
Unnamed
Type:
Constituent
Specific details on test material used for the study:
OCC(O)C(O)CO

Results and discussion

In vitro

Results
Irritation parameter:
other: cell body burden and cytoxicity
Run / experiment:
NA
Vehicle controls valid:
not applicable
Negative controls valid:
not applicable
Positive controls valid:
not applicable
Remarks on result:
no indication of irritation
Remarks:
QSAR predicted results
Other effects / acceptance of results:
Not specified

Applicant's summary and conclusion

Interpretation of results:
GHS criteria not met
Conclusions:
The erythritol is reliably predicted as non-irritant to the eye
Executive summary:

The erythritol was reliably predicted as non-irritant to the eye with iSafeRabbit HA-QSAR v1.1 for Eye Irritation/Corrosion, model adapted specifically to test guideline: OECD 405, EU B.4.