Erythritol

Eye irritation

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

Guideline:

other: REACH Guidance on QSARs R.6

Version / remarks:

QSAR following OECD 405

GLP compliance:

not specified

Test material

Test material information

Constituent 1

Reference substance name:

Erythritol

EC Number:

205-737-3

EC Name:

Erythritol

Cas Number:

149-32-6

Molecular formula:

C4H10O4

IUPAC Name:

butane-1,2,3,4-tetrol

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 validity:

not applicable

Negative controls validity:

not applicable

Positive controls validity:

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.