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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

Toxicological information

Eye irritation

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Administrative data

Endpoint:
eye irritation: in vivo
Type of information:
(Q)SAR
Adequacy of study:
key study
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 and Model
OECD QSAR ToolBox 4.2

2. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
SMILES : O(c(ccc(O)c1)c1)c(cccc2)c2
NAME : Phenol, 4-phenoxy-
CAS Number : 831-82-3

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL AND APPLCABILITY DOMAIN
See https://www.qsartoolbox.org/

5. ADEQUACY OF THE RESULT
The MMAS value is used for the CLP classification after comparison with substances with the same MMAS range

Data source

Reference
Reference Type:
other: Model
Title:
QSAR Toolbox 4.2
Year:
2018
Bibliographic source:
Organisation for Economic Co-operation and Development & European Chemicals Agency

Materials and methods

Test guideline
Guideline:
other: REACH guidance on QSARs R.6
Principles of method if other than guideline:
- Software tool(s) used including version: QSAR Toolbox 4.2
- Model description: see field 'Justification for type of information"
- Justification of QSAR prediction: see field 'Attached justification'
GLP compliance:
no

Test material

Constituent 1
Chemical structure
Reference substance name:
4-phenoxyphenol
EC Number:
212-611-1
EC Name:
4-phenoxyphenol
Cas Number:
831-82-3
Molecular formula:
C12H10O2
IUPAC Name:
4-phenoxyphenol
Specific details on test material used for the study:
SMILES : O(c(ccc(O)c1)c1)c(cccc2)c2

Test animals / tissue source

Species:
rabbit

Results and discussion

In vivo

Resultsopen allclose all
Irritation parameter:
other: MMAS
Basis:
mean
Time point:
24/48/72 h
Score:
ca. 37.6
Remarks on result:
other: QSAR predicted value
Irritation parameter:
other: MMAS
Basis:
mean
Score:
> 14.1 - < 61.1
Remarks on result:
other: QSAR predicted value

Any other information on results incl. tables

QSAR Toolbox 4.2 predicted that 4 -Phenoxyphenol has a MMAS (Modified Maximum Average Score) equal of 37.6

Applicant's summary and conclusion

Interpretation of results:
Category 2 (irritating to eyes) based on GHS criteria
Conclusions:
QSAR Toolbox 4.2 predicted that 4 -Phenoxyphenol has a MMAS (Modified Maximum Average Score) equal of 37.6.
From some of the statistical analyses (ECETOC TRA, Report n°48 - June 1998), The MMAS were divided into three categories:
- MMAS <25; no/mild irritation
- 25≤ MMAS <59; moderate irritation
- MMAS ≥59; and strong irritant
And on the basis of ECETOC TRA, Report n°48, all the substances that have a MMAS range betwwen 30-40 are classified H319 (irritating to eyes).
4-Phenoxyphenol is a moderate irritant classified H319 (Category 2 - Irritating to eyes)
Executive summary:

QSAR Toolbox 4.2 predicted that 4 -Phenoxyphenol has a MMAS (Modified Maximum Average Score) equal of 37.6.

From some of the statistical analyses (ECETOC TRA, Report n°48 - June 1998), The MMAS were divided  into  three  categories:  

  • MMAS <25; no/mild  irritation
  • 25≤ MMAS <59; moderate irritation
  • MMAS ≥59; and strong irritant

And on the basis of ECETOC TRA, Report n°48, all the substances that have a MMAS range betwwen 30-40 are classified H319 (irritating to eyes).

4-Phenoxyphenol is a moderate irritant classified H319 (Category 2 - Irritating to eyes)