Registration Dossier
Registration Dossier
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EC number: 211-059-9 | CAS number: 628-89-7
Skin sensitisation
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:
- 2 012
- 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
- 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
Constituent 1
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:
</font> 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.
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