2-tert-butyl-1,4-dimethoxybenzene

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

2018-07-02 - 2018-07-03

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Qualifier:

according to guideline

Guideline:

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

Version / remarks:

OECD Guidelines 117 for Testing of Chemicals Partition Coefficient (n-octanol/water), High Performance Liquid Chromatography (HPLC) Method

Deviations:

no

GLP compliance:

yes (incl. QA statement)

Type of method:

HPLC method

Partition coefficient type:

octanol-water

Specific details on test material used for the study:

Test Item Name: Vetimoss
Chemical Name: 2-tert-butyl-1,4-dimethoxybenzene
Batch/Lot Number: A180118C
CAS Number: 21112-37-8
Appearance: Clear, pale yellow liquid
Expiry Date: 06 June 2019
Purity: 98.0%
Storage Condition: Protected from humidity (tight closed container) and under inert gas

Analytical method:

high-performance liquid chromatography

Key result

Type:

log Pow

Partition coefficient:

4.4

Temp.:

20 °C

pH:

7

Remarks on result:

other: pH and temperature not reported so standard values assumed

Details on results:

DETERMINATION OF DEAD-TIME
Thiourea was injected for the determination of dead-time.

CALIBRATION RESULTS
The reference compounds in the Reference Mixture were identified based on the retention times measured in the Reference Solutions. The known logPOW values were figured as a function of calculated log k and linear calibration curve was fitted.

RESULTS OF THE TEST ITEM
One compound was detected in the test item at 5.6 min retention time. The logPOW of the Vetimoss is 4.4.

 Retention times of the thiourea

Component	tR(min)
Thiourea	1.660
	1.660
	1.660
Average	1.660

Retention times (UV) of the reference compounds

Component	logPOW	tR-UV (min)	k	log k
4-Acetylpyridine	0.5	1.843	0.110	-0.958
		1.840	0.108	-0.965
		1.843	0.110	-0.958
Phenol	1.5	1.997	0.203	-0.692
		1.997	0.203	-0.692
		1.997	0.203	-0.692
4-Clorophenol	2.4	2.320	0.398	-0.401
		2.320	0.398	-0.401
		2.323	0.399	-0.399
2,3-Dichloroaniline	2.8	2.700	0.627	-0.203
		2.700	0.627	-0.203
		2.700	0.627	-0.203
Naphthalene	3.6	4.327	1.607	0.206
		4.333	1.610	0.207
		4.330	1.608	0.206
Phenanthrene	4.5	7.263	3.375	0.528
		7.273	3.381	0.529
		7.267	3.378	0.529
Triphenylamine	5.7	14.333	7.634	0.883
		14.347	7.643	0.883
		14.343	7.640	0.883

Summary of regression analysis

Regression Statistics
r value	0.9953
r square	0.9907
Corrected r square	0.9902
Standard error	0.1660
Observations	21
ANOVA
	df	SS	MS	F	F significance
Regression	1	55.876	55.876	2026.8	8.99E-21
Residuals	19	0.524	0.028
Sum	20	56.4
	Coefficients	Standard error	t value	p value	Lower 95%	Upper 95%
Intercept	3.2416	0.0366	88.502	2.53E-26	3.165	3.318
logk	2.6530	0.0589	45.021	8.99E-21	2.530	2.776

Partition results of the test item

Component	tR(min)	k	logk	logPOW	logPOW- Mean
Vetimoss	6.393	2.851	0.455	4.4	4.4
	6.397	2.854	0.455	4.4
	6.393	2.851	0.455	4.4

Conclusions:

The logPOW of the Vetimoss is 4.4.

Executive summary:

The octanol-partition coefficient of Vetimoss was determined using HPLC and according to OECD guideline 117. The logPOW of the Vetimoss is 4.4.

Description of key information

The octanol-partition coefficient of Vetimoss was determined using HPLC and according to OECD guideline 117. The logPOW of the Vetimoss is 4.4.

Key value for chemical safety assessment

Log Kow (Log Pow):

4.4