Ethyl palmitate

Skin sensitisation

Administrative data

Endpoint:

skin sensitisation: in chemico

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

18 March 2018

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2018

Report date:

2008

Materials and methods

Test guideline

Qualifier:

no guideline required

Principles of method if other than guideline:

A prediction on the ethyl palmitate was performed using OECD ToolBox v4.1

GLP compliance:

no

Test material

Test material information

Constituent 1

Reference substance name:

Ethyl palmitate

EC Number:

211-064-6

EC Name:

Ethyl palmitate

Cas Number:

628-97-7

Molecular formula:

C18H36O2

IUPAC Name:

ethyl hexadecanoate

In chemico test system

Details on the study design:

A prediction on skin sensitisation was conducted using OECD ToolBox v4.1 for ethyl palmitate. The predicted endpoint is skin sensitisation from experimental data coming from well identifiable test systems: OECD 406 (Buehler Test, Guinea Pig Maximisation Test). Structural analogues with relevant data were used for read-across (Methyl nonadecanoate, methyl laurate, dibutyl adipate, methyl hexanoate and ethan-1,2-diyl palmitate). The prediction is based on 6 values, 6 of them (100%) equal to predicted value. Prediction confidence is measured by the p-value: 0.0156. The applicability domain was defined as carboxylic acid ester for functional groups.

Results and discussion

In vitro / in chemico

Results

Key result

Remarks on result:

no indication of skin sensitisation

Any other information on results incl. tables

Table 1: Data matrix for the target and the analogue substances

 

Structure
CAS number	628-97-7	-	111-82-0	105-99-7	106-70-7	624-03-3
Chemical name	ethyl palmitatete	Methyl nonadecanoate	methyl laurate	Dibutyl adipate	Methyl hexanoate	ethane-1,2-diyl palmitate
Smiles Code	CCCCCCCCCCCCCCCC(=O)OC C	CCCCCCCCCCCCCCCCCCC(= O)OC	CCCCCCCCCCCC(=O)OC	CCCCOC(=O)CCCCC(=O)OCCC C	CCCCCC(=O)OC	CCCCCCCCCCCCCCCC(=O)OC COC(=O)CCCCCCCCCCCCCCC
Profiles used forgrouping/subcategorization
Organic functional groups (primary grouping)	Carboxylic acid ester	Carboxylic acid ester	Carboxylic acid ester	Carboxylic acid ester	Carboxylic acid ester	Carboxylic acid ester
Protein binding alerts for skin sensitization according to GHS (subcategorization)	No alert found	No alert found	No alert found	No alert found	No alert found	No alert found
			General Mechanistic
Protein binding by OASIS	No alert found	No alert found	No alert found	No alert found	No alert found	No alert found
Protein binding by OECD	No alert found	No alert found	No alert found	No alert found	No alert found	No alert found
Protein binding potency	Not possible to classify according to these rules (GSH)	Not possible to classify according to these rules (GSH)	Not possible to classify according to these rules (GSH)	Not possible to classify according to these rules (GSH)	Not possible to classify according to these rules (GSH)	Not possible to classify according to these rules (GSH)
Protein binding potencyCys(DPRA 13%)	DPRA less than 9% (DPRA 13%) >> Non-Conjugated carboxylic acids and esters (non reactive)	DPRA less than 9% (DPRA 13%) >> Non-Conjugated carboxylic acids and esters (non reactive)	DPRA less than 9% (DPRA 13%) >> Non-Conjugated carboxylic acids and esters (non reactive)	DPRA less than 9% (DPRA 13%) >> Non-Conjugated carboxylic acids and esters (non reactive)	DPRA less than 9% (DPRA 13%) >> Non-Conjugated carboxylic acids and esters (non reactive)	DPRA less than 9% (DPRA 13%) >> No protein binding alert
Protein binding potency Lys (DPRA 13%)	DPRA less than 9% (DPRA 13%) >> Non-Conjugated carboxylic acids and esters (non reactive)	DPRA less than 9% (DPRA 13%) >> Non-Conjugated carboxylic acids and esters (non reactive)	DPRA less than 9% (DPRA 13%) >> Non-Conjugated carboxylic acids and esters (non reactive)	DPRA less than 9% (DPRA 13%) >> Non-Conjugated carboxylic acids and esters (non reactive)	DPRA less than 9% (DPRA 13%) >> Non-Conjugated carboxylic acids and esters (non reactive)	DPRA less than 9% (DPRA 13%) >> Non-Conjugated carboxylic acids and esters (non reactive)
			Endpoint Specific
Protein binding alerts for skin sensitization according to GHS	No alert found	No alert found	No alert found	No alert found	No alert found	No alert found
Protein binding alerts for skin sensitization by OASIS	No alert found	No alert found	No alert found	No alert found	No alert found	No alert found
Protein Binding Potency h-CLAT	No alert found	No alert found	No alert found	No alert found	No alert found	No alert found

 

Applicant's summary and conclusion

Interpretation of results:

GHS criteria not met

Conclusions:

Based on the prediction performed with OECD ToolBox V4.1 software, the ethyl palmitate should be considered as not inducing skin sensitisation according to CLP criteria.