Fatty acids, coco, iso-Bu esters

Density

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

density

Remarks:

density

Type of information:

experimental study

Adequacy of study:

key study

Study period:

04 Apr 2011

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: Certificate of Analysis.

Qualifier:

according to guideline

Guideline:

other: ASTM D 4052

GLP compliance:

no

Type of method:

other: according to ASTM D 4052

Type:

density

Density:

0.854 g/cm³

Temp.:

20 °C

Type:

density

Density:

0.803 g/cm³

Temp.:

100 °C

Reference 2

Endpoint:

relative density

Type of information:

read-across from supporting substance (structural analogue or surrogate)

Adequacy of study:

key study

Justification for type of information:

REPORTING FORMAT FOR THE ANALOGUE APPROACH

1. HYPOTHESIS FOR THE ANALOGUE APPROACH
The target substance FATTY ACIDS, COCO, ISO-BU ESTERS (CAS 91697-43-7) and the source substance FATTY ACIDS, C16-18, ISOBUTYL ESTERS (CAS 85865-69-6) are both Short Chain Alcohol Esters (SCAE C2-C8) composed by a fatty acid (C16-C18) and a C4 alcohol (isobutanol).
The source and the target substance show therefore the same reactive groups and a similar composition. A read-across to the source is therefore justified.

2. SOURCE AND TARGET CHEMICAL(S) (INCLUDING INFORMATION ON PURITY AND IMPURITIES)
Both target and source substances are fatty acid esters produced by chemical reaction of an alcohol (isobutanol) with organic acids (e. g. stearic acid) in the presence of an acid catalyst. The esterification reaction is started by a transfer of a proton from the acid catalyst to the acid to form an alkyloxonium ion. The carboxylic acid is protonated on its carbonyl oxygen followed by a nucleophilic addition of a molecule of the alcohol to a carbonyl carbon of acid. An intermediate product is formed. This intermediate product loses a water molecule and proton to give an ester. Monoesters are the final product of esterification.

3. ANALOGUE APPROACH JUSTIFICATION
Since both target and source substances are fatty acid esters produced by chemical reaction of an alcohol (isobutanol) with an organic acid and therefore share similar/overlapping structural features and functional groups, it is justified to use a read across approach. The source substance has been registered already and its density was found being of 0.584 g/cm3. The same value can be predicted for the target substance with regards to the density endpoint.

Reason / purpose for cross-reference:

read-across source

Qualifier:

according to guideline

Guideline:

other: ASTM D4052, Standard Test Method for Density, Relative Density, and API Gravity of Liquids by Digital Density Meter

GLP compliance:

not specified

Type of method:

other: Digital Density Meter

Key result

Type:

relative density

Density:

0.854 g/cm³

Temp.:

20 °C

Conclusions:

The desity of test item is 0.854 g/cm^3

Executive summary:

The target substance FATTY ACIDS, COCO, ISO-BU ESTERS (CAS 91697-43-7) and the source substance FATTY ACIDS, C16-18, ISOBUTYL ESTERS (CAS 85865-69-6) are both Short Chain Alcohol Esters (SCAE C2-C8) composed by a fatty acid (C16-C18) and a C4 alcohol (isobutanol).

The source and the target substance show therefore the same reactive groups and a similar composition. A read-across to the source is therefore justified.

The source substance has been registered already and its density was found being of 0.584 g/cm3. The same value can be predicted for the target substance with regards to the density endpoint.

Key value for chemical safety assessment

Relative density at 20C:

0.854