4,4'-isopropylidenedi-o-cresol

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

09 - 12 Oct 2017

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Qualifier:

according to guideline

Guideline:

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

Version / remarks:

May 2008

Qualifier:

according to guideline

Guideline:

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

Version / remarks:

July 27, 1995

Qualifier:

according to guideline

Guideline:

EPA OPPTS 830.7550 (Partition Coefficient, n-octanol / H2O, Shake Flask Method)

Version / remarks:

August 1996

GLP compliance:

yes (incl. QA statement)

Remarks:

National Good Laboratory Practice (GLP) Compliance Monitoring Authority (NGCMA), Department of Science and Technology, Government of India

Type of method:

flask method

Partition coefficient type:

octanol-water

Analytical method:

high-performance liquid chromatography

Type:

log Pow

Partition coefficient:

4.11

Temp.:

20 °C

Remarks on result:

other: no pH value reported.

Results of linearity check

The linearity of the method was established before analysing the sample. The correlation coefficient (r) was 0.999.

 

Accuracy (% Recovery) and Precision (% RSD)

Accuracy (% recovery) of the analytical method was obtained by analysis of n-octanol and water samples fortified with test item. The overall mean accuracy (% recovery) in n-octanol and water was 99.70 and 94.99%, respectively.

The precision (% RSD) of the method in n-octanol and water were 0.08, 0.58, 0.09% and 1.14, 0.88, 0.44% for fortification level of I, II and III, respectively and the precision (overall % RSD) in n-octanol and water was 0.60 and 4.97%, respectively.

 

Partition coefficient test results

Concentration of test item in Phases

Ratio of Solvents (n-Octanol : Water)	Replication	N° of Injection	Peak Area in Phases		Dilution Factor of Phases		Concentration (mg/L) of test item in Phases
			n-Octanol	Water	n-Octanol	Water	n-Octanol	Mean	Water	Mean
1 : 1	R1	I	22433	4958	2500	1.0	3256.990	3243.067	0.289	0.280
		II	22241	4642			3229.144		0.271
	R2	I	22248	4445			3230.159	3231.827	0.259	0.241
		II	22271	3813			3233.495		0.223
1 : 2	R1	I	22709	4004	2500	1.0	3297.018	3304.995	0.234	0.229
		II	22819	3817			3312.971		0.223
	R2	I	22927	3989			3328.634	3336.828	0.233	0.235
		II	23040	4056			3345.022		0.237
2 : 1	R1	I	21225	4374	2500	1.0	3081.795	3052.862	0.255	0.259
		II	20826	4487			3023.928		0.262
	R2	I	21006	4518			3050.034	3031.253	0.264	0.266
		II	20747	4587			3012.471		0.268

 

The concentrations of the test item were calculated using the Intercept with Y-axis and the Slope of the Line as derived by the linearity check:

Intercept with Y-axis = -24.53

Slope of the Line = 17237.95

 

Calculation of the partition coefficient

Solvent Ratio (n-Octanol/ Water)	Repli-cation	Concentration in n-Octanol Phase  (mg/L)	Concentration in Water Phase  (mg/L)	POW = Coctanol / Cwater	Mean Pow	Partition Coefficient log POW	Mean (log POW)
1:1	R1	64861.340	5.600	11582.38	12496.23	4.06	4.10
	R2	64636.540	4.820	13410.07		4.13
1:2	R1	33049.950	4.580	14432.29	14315.78	4.16	4.16
	R2	33368.280	4.700	14199.27		4.15
2:1	R1	122114.480	5.180	11787.11	11591.40	4.07	4.07
	R2	121250.120	5.320	11395.69		4.06
Mean Partition Coefficient				12801.14	-	4.11	4.11
Standard Deviation				1376.60		0.05	0.05

Description of key information

OECD guideline, GLP-compliant study available. Log Kow was determined using Shake Flask method. Log Kow was 4.11 at 20°C.

Key value for chemical safety assessment

Log Kow (Log Pow):

4.11

at the temperature of:

20 °C