2-(2-chloroethoxy)ethanol

Skin irritation / corrosion

Administrative data

Endpoint:

skin irritation: in vivo

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 "Primary Irritation Index" 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

Test material

Test material information

Constituent 1

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

Test animals

Species:

rabbit

Test system

Type of coverage:

other: Open;no data

Controls:

not specified

Results and discussion

In vivo

Results

Irritation parameter:

primary dermal irritation index (PDII)

Basis:

mean

Score:

1.07

Reversibility:

no data

Remarks on result:

other: Slightly irritating

Any other information on results incl. tables

The prediction was based on dataset comprised from the following descriptors: "Primary Irritation Index"
Estimation method: Taking average value from the 5 nearest neighbours
Domain logical expression:Result: In Domain

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

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 No alert found by Protein binding by OASIS

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as alpha,beta-carbonyl compounds with polarized double bonds OR MA: Michael addition on conjugated systems with electron withdrawing group OR Mechanistic Domain: Michael addition by Protein binding by OASIS

Domain logical expression index: "e"

Parametric boundary:The target chemical should have a value of log Kow which is >= -0.908

Domain logical expression index: "f"

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

Applicant's summary and conclusion

Interpretation of results:

slightly irritating

Remarks:

Migrated information Criteria used for interpretation of results: EU

Conclusions:

By primary dermal irritation index (PDII) from QSAR, skin irritation score of 2-(2-chloroethoxy)ethanol was estimated as 1.07.Based on this score 2-(2-chloroethoxy)ethanol was found to be slightly irritating to the rabbit skin

Executive summary:

By primary dermal irritation index (PDII) from QSAR, skin irritation score of 2-(2-chloroethoxy)ethanol was estimated as 1.07. Based on this score 2-(2-chloroethoxy)ethanol was found to be slightly irritating to the rabbit skin and thus we be considered for skin irritation in category 2.

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