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Toxicological information

Skin sensitisation

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Administrative data

Endpoint:
skin sensitisation: in vivo (non-LLNA)
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6

Data source

Reference
Reference Type:
other: Predicted data
Title:
R: QSAR Toolbox 2.3.0.1132 prediction for "Skin Sensitisation" read across evaluation for 628-89-7
Author:
Sustainability Support Services (Europe) AB
Year:
2012
Bibliographic source:
QSAR Toolbox version 2.3

Materials and methods

Test guideline
Qualifier:
according to guideline
Guideline:
other: estimated data
Principles of method if other than guideline:
Prediction is done using QSAR Toolbox version 2.3
GLP compliance:
no
Type of study:
Draize test

Test material

Constituent 1
Chemical structure
Reference substance name:
2-(2-chloroethoxy)ethanol
EC Number:
211-059-9
EC Name:
2-(2-chloroethoxy)ethanol
Cas Number:
628-89-7
Molecular formula:
C4H9ClO2
IUPAC Name:
2-(2-chloroethoxy)ethan-1-ol
Details on test material:
- Name of test material : 2-(2-chloroethoxy)ethanol
- Molecular formula : C4H9ClO2
- Substance type: Organic
- Physical state: Liquid

In vivo test system

Test animals

Species:
human
Strain:
not specified
Sex:
not specified

Study design: in vivo (non-LLNA)

Induction
Route:
other: no data
Vehicle:
no data
Challenge
Route:
other: no data
Vehicle:
no data
Positive control substance(s):
not specified

Results and discussion

In vivo (non-LLNA)

Results
Reading:
1st reading
Group:
test chemical
No. with + reactions:
0
Clinical observations:
negative skin sensitization
Remarks on result:
other: Reading: 1st reading. Group: test group. No with. + reactions: 0.0. Clinical observations: negative skin sensitization.

Any other information on results incl. tables






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

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

Domain logical expression index: "a"

Similarity boundary:Target: C(Cl)COCCO
Threshold=50%,
Dice(Atom pairs)

Domain logical expression index: "b"

Similarity boundary:Target: C(Cl)COCCO
Threshold=60%,
Dice(Atom pairs)

Domain logical expression index: "c"

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: "d"

Referential boundary: The target chemical should be classified as Aldehydes OR Ketones by Skin irritation/corrosion Inclusion rules by BfR

Domain logical expression index: "e"

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

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as Activated alkyl esters OR alpha,beta-carbonyl compounds with polarized double bonds OR Epoxides, Aziridines and Sulfuranes OR MA: Interchange reaction with sulphur containing compounds OR MA: Michael addition on conjugated systems with electron withdrawing group OR MA: Nucleophilic substitution at sp3 Carbon atom OR MA: Ring opening SN2 reaction OR Mechanistic Domain: Michael addition OR Mechanistic Domain: SN2 OR Thiols and disulfide compounds by Protein binding by OASIS

Domain logical expression index: "g"

Parametric boundary:The target chemical should have a value of log Kow which is >= -0.417

Domain logical expression index: "h"

Parametric boundary:The target chemical should have a value of log Kow which is <= 0.568

Applicant's summary and conclusion

Interpretation of results:
not sensitising
Remarks:
Migrated information Criteria used for interpretation of results: EU
Conclusions:
The substance 2-(2-chloroethoxy)ethanol was found to be non sensitizing to skin of human.
Executive summary:
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The substance 2-(2-chloroethoxy)ethanol was found to be non sensitizing to skin of human and thus it can be indicated that the substance will not be classified in any of the category as per the regulation.