Registration Dossier

Administrative data

Endpoint:
skin sensitisation
Remarks:
in vivo
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Data is from QSAR Toolbox version 3.3
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6

Data source

Reference
Reference Type:
other: Predicted data
Title:
[R]: not sensitising; Estimation for Skin Sensitisation for CAS 13826-35-2
Author:
Sustainability Support Services (Europe) AB
Year:
2016
Bibliographic source:
SSS QSAR Prediction Team

Materials and methods

Test guideline
Qualifier:
according to
Guideline:
other: The prediction is done using QSAR Toolbox version 3.3
Principles of method if other than guideline:
The prediction is done using QSAR Toolbox version 3.3
GLP compliance:
not specified
Type of study:
not specified

Test material

Reference
Name:
Unnamed
Type:
Constituent
Details on test material:
- Name of test material (as cited in study report): 3-Phenoxybenzyl alcohol
- Molecular formula (if other than submission substance): C13H12O2
- Molecular weight (if other than submission substance): 200.23318 g/mol
- Smiles notation (if other than submission substance): C1=CC=C(C=C1) OC2=CC=CC (=C2) CO
- InChl (if other than submission substance): InChI=1S/C13H12O2/c14-10-11-5-4-8-13(9-11)15-12-6-2-1-3-7-12/h1-9, 14H, 10H2
- Substance type: Organic
- Physical state: liquid

In vivo test system

Test animals

Species:
guinea pig
Strain:
not specified
Sex:
not specified
Details on test animals and environmental conditions:
no data

Study design: in vivo (non-LLNA)

Inductionopen allclose all
Vehicle:
no data
Concentration / amount:
no data
Challengeopen allclose all
Vehicle:
no data
Concentration / amount:
no data
No. of animals per dose:
no data
Details on study design:
no data
Challenge controls:
no data
Positive control substance(s):
not specified

Results and discussion

In vivo (non-LLNA)

Results
Reading:
1st reading
Group:
test group
Clinical observations:
not sensitising
Remarks on result:
other: Reading: 1st reading. Group: test group. Clinical observations: not sensitising.

Any other information on results incl. tables






The prediction was based on dataset comprised from the following descriptors: "Skin Sensitisation"
Estimation method: Takes mode value from the 5 nearest neighbours
Domain  logical expression:Result: In Domain

((((((("a" or "b" or "c" or "d" or "e" )  and ("f" and ( not "g") )  )  and ("h" and ( not "i") )  )  and ("j" and ( not "k") )  )  and ("l" and ( not "m") )  )  and ("n" and ( not "o") )  )  and ("p" and "q" )  )

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Benzyl Alcohols by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Alcohol AND Aryl AND Benzyl AND Ether by Organic Functional groups

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Alcohol AND Aryl AND Benzyl AND Ether AND Overlapping groups by Organic Functional groups (nested)

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Aliphatic Carbon [CH] AND Aliphatic Carbon [-CH2-] AND Aliphatic Oxygen, two aromatic attach [-O-] AND Aromatic Carbon [C] AND Hydroxy, aliphatic attach [-OH] AND Olefinic carbon [=CH- or =C<] AND Oxygen, two olefinic attach [-O-] by Organic functional groups (US EPA)

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Alcohol AND Aromatic compound AND Diarylether AND Ether AND Hydroxy compound AND Primary alcohol by Organic functional groups, Norbert Haider (checkmol)

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as Not possible to classify according to these rules by DPRA Cysteine peptide depletion

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as High reactive OR High reactive >> Activated haloarenes by DPRA Cysteine peptide depletion

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 Ketones by Skin irritation/corrosion Inclusion rules by BfR

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as Not categorized by Repeated dose (HESS)

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as Allyl esters (Hepatotoxicity) Rank A OR Thiocarbamates/Sulfides (Hepatotoxicity) No rank by Repeated dose (HESS)

Domain logical expression index: "l"

Referential boundary: The target chemical should be classified as Non-Metals by Groups of elements

Domain logical expression index: "m"

Referential boundary: The target chemical should be classified as Halogens by Groups of elements

Domain logical expression index: "n"

Referential boundary: The target chemical should be classified as No Data by Ultimate biodeg

Domain logical expression index: "o"

Referential boundary: The target chemical should be classified as 1 to 10 days by Ultimate biodeg

Domain logical expression index: "p"

Parametric boundary:The target chemical should have a value of log Kow which is >= 0.676

Domain logical expression index: "q"

Parametric boundary:The target chemical should have a value of log Kow which is <= 4.68

Applicant's summary and conclusion

Interpretation of results:
not sensitising
Remarks:
Migrated information Criteria used for interpretation of results: EU
Conclusions:
The skin sensitisation effect of 3-Phenoxybenzyl alcohol in guinea pig was estimated using QSAR Toolboox version 3.3
The test substance 3-Phenoxybenzyl alcohol was estimated to be non-sensitising to skin of guinea pig
Executive summary:

The skin sensitisation effect of 3-Phenoxybenzyl alcoholin guinea pig was estimated using QSAR Toolboox version 3.3

The test substance 3-Phenoxybenzyl alcoholwas estimated to be non-sensitising to skin of guinea pig. Considering the CLP criteria for classification of substances, it is concluded that 3-Phenoxybenzyl alcoholis likely to be non-classified as a skin sensitiser.