Xylitol

Eye irritation

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

Remarks:

The scientific validity of the (Q)SAR model has been established in accordance with the OECD Principles for (Q)SAR Model Validation.

Data source

Reference

Reference Type:

other company data

Title:

Unnamed

Year:

2013

Report date:

2013

Materials and methods

Principles of method if other than guideline:

OECD Toolbox v3.1
Toolbox prediction report is attached in IUCLID

GLP compliance:

no

Test material

Test material information

Constituent 1

Reference substance name:

Xylitol

EC Number:

201-788-0

EC Name:

Xylitol

Cas Number:

87-99-0

Molecular formula:

C5H12O5

IUPAC Name:

(2R,3r,4S)-pentane-1,2,3,4,5-pentol

Details on test material:

SMILES:C(O)(C(O)C(O)CO)CO

Test animals / tissue source

Species:

rabbit

Results and discussion

In vivo

Results

Irritation parameter:

overall irritation score

Score:

6.66

Remarks on result:

other: slightly irritating

Any other information on results incl. tables

The prediction was based on dataset comprised from the following descriptors: MMAS

Estimation method: Takes average value from the 5 nearest neighbours

Domain  logical expression: Result: Out of Domain

 

(((((("a" and("b" and(not "c")) ) and "d") and("e" and(not "f")) ) and "g") and("h" and(not "i")) ) and("j" and "k") )

 

Domain logical expression index: "a"

 

Referential boundary: The target chemical should be classified as Neutral Organics by Aquatic toxicity classification by ECOSAR ONLY

 

Domain logical expression index: "b"

 

Referential boundary: The target chemical should be classified as Inclusion rules not met by Eye irritation/corrosion Inclusion rules by BfR

 

Domain logical expression index: "c"

 

Referential boundary: The target chemical should be classified as Aliphatic glycerol monoethers OR Aliphatic monoalcohols OR Derivatives of alpha amino benzene OR Organic phosphonic acids and their derivatives OR Organic sulphonic salts OR Thiazoles and thiazolidines OR Triphenylphosphonium salts by Eye irritation/corrosion Inclusion rules by BfR

 

Domain logical expression index: "d"

 

Referential boundary: The target chemical should be classified as Discrete chemical by Substance Type

 

Domain logical expression index: "e"

 

Referential boundary: The target chemical should be classified as No alert found by Protein binding alerts for skin sensitization by OASIS v1.1

 

Domain logical expression index: "f"

 

Referential boundary: The target chemical should be classified as SN2 OR SN2 >> Interchange reaction with sulphur containing compounds OR SN2 >> Interchange reaction with sulphur containing compounds >> Thiols and disulfide compounds OR SN2 >> Nucleophilic substitution at sp3 Carbon atom OR SN2 >> Nucleophilic substitution at sp3 Carbon atom >> alpha-haloalkanes by Protein binding alerts for skin sensitization by OASIS v1.1

 

Domain logical expression index: "g"

 

Referential boundary: The target chemical should be classified as No alert found by Protein binding by OASIS v1.1 ONLY

 

Domain logical expression index: "h"

 

Referential boundary: The target chemical should be classified as Inclusion rules not met by Skin irritation/corrosion Inclusion rules by BfR

 

Domain logical expression index: "i"

 

Referential boundary: The target chemical should be classified as Ethylenglycolethers OR Ketones OR Quaternary organic ammonium compounds by Skin irritation/corrosion Inclusion rules by BfR

 

Domain logical expression index: "j"

 

Parametric boundary: The target chemical should have a value of log Kow which is >= -1.65

 

Domain logical expression index: "k"

 

Parametric boundary: The target chemical should have a value of log Kow which is <= -0.14

 

Applicant's summary and conclusion

Interpretation of results:

GHS criteria not met

Conclusions:

MMAS (modified maximum average score) = 6.66, Slightly irritating

Executive summary:

A MMAS (modified maximum average score) of 6.66 was derived by QSAR using the OECD Toolbox. The model was based on in vivo rabbit eye irritation using the five nearest neighbours. The test substance was determined to be slightly irritating to the eye based. Supporting documentation is provided in the attached prediction report.