Docosanoic acid

Skin sensitisation

Administrative data

Endpoint:

skin sensitisation, other

Remarks:

Qualitative mechanistic read-across approach

Type of information:

migrated information: read-across based on grouping of substances (category approach)

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: Qualitative mechanistic read-across approach

Cross-reference

Reason / purpose for cross-reference:

reference to same study

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2012

Report date:

2012

Materials and methods

Principles of method if other than guideline:

QSAR Toolbox (v 2.2) prediction for skin sensitisation based on read-across (categorization approach based on organic functional groups)

GLP compliance:

no

Type of study:

other: Qualitative mechanistic read-across approach

Test material

Test material information

Constituent 1

Reference substance name:

Docosanoic acid

EC Number:

204-010-8

EC Name:

Docosanoic acid

Cas Number:

112-85-6

Molecular formula:

C22H44O2

IUPAC Name:

docosanoic acid

In vivo test system

Test animals

Species:

other: not applicable

Strain:

other: not applicable

Results and discussion

In vitro / in chemico

Results

Parameter:

other: QSAR

Remarks:

(Qualitative mechanistic read-across prediction)

Remarks on result:

no indication of skin sensitisation

Outcome of the prediction model:

other: no skin sensitisation potential predicted

Any other information on results incl. tables

Table 1: Profiles of the analogues used for read-across

Analogue #	A1	A2	A3	A4	A5	A6
Chemical name	Octanoic acid	(2s)-2-hydroxy-2-methylbutanedioic acid	Nonanoic acid	alpha-hydroxycaprylic acid	alpha-hydroxycaproic acid	2-hydroxy-2-methylsuccinic acid
CAS No.	124-07-2	6236-09-5	112-05-0	*0-08-5	*0-09-9	*0-16-1
SMILES code	CCCCCCCC(=O)O	C(=O)(O)C{P-}(C)(O)CC(=O)O	CCCCCCCCC(=O)O	CCCCCCC(O)C(=O)O	CCCCC(O)C(=O)O	O=C(O)CC(O)(C)C(=O)O
Protein binding by OASIS	No binding	No binding	No binding	No binding	No binding	No binding
Protein binding by OECD	No binding	No binding	No binding	No binding	No binding	No binding
Protein binding potency	Not possible to classify	Not possible to classify	Not possible to classify	Not possible to classify	Not possible to classify	Not possible to classify
Organic functional groups	Alcohol; Carboxylic acid; Methyl; Methylene	Alcohol; Carboxylic acid; Methyl; Methylene	Alcohol; Carboxylic acid; Methyl; Methylene	Alcohol; Carboxylic acid; Methyl; Methylene	Alcohol; Carboxylic acid; Methyl; Methylene	Alcohol; Carboxylic acid; Methyl; Methylene
In vivo skin sensitisation	Negative	Negative	Negative	Weak sensitizer	Negative	Negative
Reference source	Unilever, 2002	Patlewicz et al, Reg Tox Pharm, 2007, 48, 225n.	Givaudan, 2007	TOPKAT database, 1986-97	TOPKAT database, 1986-97	Kern et al, Dermat, 2010, 21(1), 8n

Applicant's summary and conclusion

Interpretation of results:

other: CLP criteria not met, no classification required according to Regulation (EC) No 1272/2008

Remarks:

Criteria used for interpretation of results: QSAR Toolbox prediction based on read-across