Esterification products of salicylic acid and C13-(branched) alcohols

Partition coefficient

Administrative data

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

22/11/2017 to 30/4/2018

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2018

Report date:

2018

Materials and methods

Test guideline

Qualifier:

according to guideline

Guideline:

OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)

Version / remarks:

23 November 2004

Deviations:

no

Principles of method if other than guideline:

See attached method validation.

GLP compliance:

yes (incl. QA statement)

Type of method:

HPLC method

Partition coefficient type:

octanol-water

Test material

Test material information

Constituent 1

Reference substance name:

tridecyl 2-hydroxybenzoate

EC Number:

947-975-7

Molecular formula:

C20H32O3

IUPAC Name:

tridecyl 2-hydroxybenzoate

Specific details on test material used for the study:

Test Item
Identification: Dermol TDSA
Appearance: Colourless to pale yellow clear liquid
Batch: P7202
Purity/Composition: UVCB
Test item storage: At room temperature
Stable under storage conditions until: 11 November 2021 (expiry date)

Additional information
Test Facility test item number: 209078/A
Purity/Composition correction factor: No correction factor required
Test item handling: No specific handling conditions required
Molecular structure: Not indicated
Molecular formula: C20H32O3
Molecular weight: 320

Test Item Characterization
The Sponsor provided to the Test Facility documentation of the identity, purity, composition, and stability for the test item(s). A Certificate of Analysis or equivalent document was provided to the Test Facility and is presented in Appendix 2.

Results and discussion

Partition coefficient

Partition coefficient 1

Key result

Type:

Pow

Partition coefficient:

ca. 400

Temp.:

35 °C

pH:

ca. 7

Remarks on result:

other:

Remarks:

Peak area 5 %

Partition coefficient 2

Key result

Type:

log Pow

Partition coefficient:

ca. 2.6

Temp.:

35 °C

pH:

ca. 7

Remarks on result:

other:

Remarks:

Peak area 5 %

Any other information on results incl. tables

Results - HPLC method

pH 7

UPLC-UV chromatograms of the test item solution are shown inFigure 4andFigure 5. The corresponding blank is shown inFigure 6. In the chromatogram of the test solution, one major peak and several small test item peaks were observed.

Under the same analytical conditions, the retention time of 4,4’-DDT (log P_ow= 6.5) was 10.9 minutes and the retention time ofbenzo[ghi]perylene(log P_ow= 7.2) was 17.6 minutes. The results of the HPLC method are given inTable 8.

Figure 7 shows the calibration curve of the log k’ of the reference substances as function of log P_ow. The equation of the regression line was: log k’ = 0.320´log P_ow– 0.821 (r = 0.995, n = 14). Only one peak is calculated. Thelog P_owof the remaining test item peaks were > 7.2 (P_ow > 1.6 ´ 10⁷).

 

Table 8          
pH 7: P_owof the Test Item

Substance	Retention time (min)			log Pow	Pow	Peak area (%)
	tr,1	tr,2	mean
Formamide (t0)	0.613	0.613	0.613
Benzylalcohol	0.780	0.779		1.1
Nitrobenzene	0.954	0.954		1.9
Toluene	1.491	1.494		2.7
1,4-Dichlorobenzene	1.914	1.919		3.4
Dibenzyl	4.185	4.212		4.8
4,4’-DDT	10.829	10.886		6.5
Benzo[ghi]perylene	17.597	17.675		7.2
Test item – peak 1	1.244	1.249	1.247	2.6	4.0´10^2	5.0

The log P_owof the remaining test items peaks was >7.2.

Applicant's summary and conclusion

Conclusions:

The octanol-water partition coefficient of the test substance was determined to be 2.6 Log Pow (Pow 400) at 35 ± 1 °C, under the conditions of the test.

Executive summary:

In this guideline (OECD 117) study, [conducted with GLP certification], the octanol-water partition coefficient was found to be 2.6 Log Pow (Pow 400) at 35 ± 1 °C.