2-ethoxy-4-(hydroxymethyl)phenol

Partition coefficient

Administrative data

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

Experimental starting date: 31 July 2016 Experimental completion date: 12 October 2016

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2017

Report date:

2017

Materials and methods

Test guideline

Test guideline 1

Qualifier:

according to guideline

Guideline:

EU Method A.8 (Partition Coefficient - Shake Flask Method)

Deviations:

no

Test guideline 2

Qualifier:

according to guideline

Guideline:

OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)

Deviations:

no

GLP compliance:

yes

Type of method:

flask method

Partition coefficient type:

octanol-water

Test material

Test material information

Constituent 1

Reference substance name:

2-ethoxy-4-(hydroxymethyl)phenol

EC Number:

674-192-5

Cas Number:

4912-58-7

Molecular formula:

C9H12O3

IUPAC Name:

2-ethoxy-4-(hydroxymethyl)phenol

Test material form:

solid: particulate/powder

Specific details on test material used for the study:

Information as provided by the Sponsor. The Certificate of Analysis provided by the Sponsor is presented as.

Identification: EVA
Common name: ETHYLVANILLYL ALCOHOL, White Vanilla
CAS Number: 4912-58-7
CAS Name: Benzenemethanol, 3-ethoxy-4-hydroxy-
Chemical Name: 2- Ethoxy-4-(hydroxymethyl)phenol
Appearance/Physical state: Pale yellow powder
Batch: 4K0001
Purity: 100%
Expiry date: 31 December 2017
Storage conditions: Room temperature in the dark

Study design

Analytical method:

high-performance liquid chromatography

Results and discussion

Partition coefficient

Type:

Pow

Partition coefficient:

5.05

Temp.:

22 °C

pH:

>= 6.4 - <= 6.8

Remarks on result:

other:

Details on results:

Preliminary Estimate
The Log10 Pow was calculated to be: 0.91
The full KOWWIN calculation is presented in the Appendix 2 found in the "Attached background material" section below.
Definitive Test
Typical chromatography is presented in the Appendix 3 found in the "Attached background material" section below.
Validation
The linearity of the detector response with respect to concentration was assessed over the nominal concentration range of 140 to 560 mg/L for organic matrix, 140 to 700 mg/L for aqueous matrix. The results were satisfactory with a correlation coefficient (r) of 1.000 (organic and aqueous) being obtained.

Any other information on results incl. tables

Definitive Test

The mean peak areas obtained for the standard, stock and sample solutions are shown in the following two tables:

Organic Phase

Solution	Mean peak area
Standard 353 mg/L	3.6006 x 10^7
Standard 359 mg/L	3.6603 x 10^7
Organic phase matrix blank	None detected
Sample 1	3.6083 x 10^7
Sample 2	3.6388 x 10^7
Sample 3	4.6549 x 10^7
Sample 4	4.7175 x 10^7
Sample 5	4.3858 x 10^7
Sample 6	4.3286 x 10^7
Stock solution A	5.1934 x 10^7
Stock solution B	5.1419 x 10^7

Aqueous Phase

Solution	Mean peak area
Standard 362 mg/L	3.7818 x 10^7
Standard 366 mg/L	3.7178 x 10^7
Aqueous phase matrix blank	None detected
Sample 1	7.1712 x 10^7
Sample 2	7.6269 x 10^7
Sample 3	9.9208 x 10^7
Sample 4	9.8780 x 10^7
Sample 5	8.1191 x 10^7
Sample 6	8.1191 x 10^7

The total weights (mg) and analyzed concentration (mg/L) of the respective phases are shown in the following table:

Sample number	Total weight (mg)*	Organic phase		Aqueous phase			% recovery
		Analyzed concentration (mg/L)	Weight (mg)+	Analyzed concentration (mg/L)	Weight (mg)+	pH
1	28.36	7.07 x 10^2	19.8	1.39 x 10^2	7.80	6.4	97.3
2	28.36	7.13 x 10^2	20.0	1.48 x 10^2	8.30	6.5	99.7
3	52.68	9.13 x 10^2	47.5	1.93 x 10^2	5.01	6.5	99.6
4	52.68	9.25 x 10^2	48.1	1.92 x 10^2	4.99	6.7	100.8
5	40.52	8.60 x 10^2	34.4	1.58 x 10^2	6.31	6.7	100.4
6	38.49	8.49 x 10^2	32.3	1.57 x 10^2	5.98	6.8	99.3

* From analysis of the stock solution

+ From analysis of the respective phase

pH of n-octanol saturated water: 5.83 Temperature: 22.0 ± 1.0 °C

The partition coefficient determined for each sample is shown in the following table:

Sample number	Organic/aqueous volume ratio	Partition coefficient	Log10Pow	Mean partition coefficient
1	1:2	5.08	0.706	4.95
2		4.81	0.683
3	2:1	4.74	0.675	4.78
4		4.82	0.683
5	1:1	5.45	0.737	5.42
6		5.39	0.732

Mean Pow : 5.05       log₁₀ P_ow : 0.702       P_ow standard deviation : 0.311

Applicant's summary and conclusion

Conclusions:

The partition coefficient of the test item has been determined to be 5.05 at 22.0 ± 1.0 °C, log10 Pow 0.702.

Executive summary:

The determination was carried out using the shake-flask method, designed to be compatible with Method A.8 Partition Coefficient of Commission Regulation (EC) No 440/2008 of 30 May 2008 and Method 107 of the OECD Guidelines for Testing of Chemicals, 27 July 1995.

Conclusion

The partition coefficient of the test item has been determined to be 5.05 at 22.0 ± 1.0 °C, log₁₀ P_ow 0.702.