(4E)-4-methyl-5-(4-methylphenyl)pent-4-enal

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

experimental dates: 10-25 May 2012

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Remarks:

The study was conducted according to an internationally recognised method, and under GLP. No deviation was reported. The substance is adequately characterised. Therefore full validation applies.

Qualifier:

according to guideline

Guideline:

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

Version / remarks:

13th April 2004

Deviations:

no

Qualifier:

according to guideline

Guideline:

EU Method A.8 (Partition Coefficient - HPLC Method)

Version / remarks:

Regulation (EC) No 440/2008

Deviations:

no

Principles of method if other than guideline:

Not applicable

GLP compliance:

yes (incl. QA statement)

Remarks:

Swiss GLP compliance programme (inspected on November 15 and 16, 2011/ signed on May 01, 2012)

Type of method:

HPLC method

Partition coefficient type:

octanol-water

Specific details on test material used for the study:

STORAGE CONDITIONS OF TEST MATERIAL
Refrigerator (between 0 and 10 °C under nitrogen).

Analytical method:

high-performance liquid chromatography

Type:

Pow

Partition coefficient:

1 320

Temp.:

30 °C

pH:

5.5

Key result

Type:

log Pow

Partition coefficient:

3.12

Temp.:

30 °C

pH:

5.5

Preliminary estimate

A preliminary assessment of the partition coefficient was made based on the KowWin calculation method (Epiwin v3.10, Copyright©, 1990-2000, Microsoft Corp William Meylan) using the molecular structure of the test material.

Approximate P_ow: 7.76 x 10 ³

Log₁₀P_ow estimate: 3.89

 

Definitive test

Standards

Table 4.7/1: Retention times of standards

Component	Mean retention time (min)	log Kow
injection peak (dead time = t0)	2.85	---
Anisole	5.53	2.1
Ethyl benzoate	6.32	2.6
Toluene	7.22	2.7
Ethyl benzene	9.04	3.2
Isopropyl benzene	11.10	3.7
Biphenyl	12.26	4.0

Log10 Pow = slope x Log10 k + intercept

slope = 3.3085

intercept = 2.1794

correlation coefficient (r) = 0.9908

Sample

Table 4.7/2: Partition coefficient of sample 

	RT 1	RT 2	RT 3	RT 4	RT 5	Mean RT	STD	CV%	k	Log10 k	Log10 Pow
	(min)	(min)	(min)	(min)	(min)	(min)
(To) Dead time	2.83	2.83	2.83	2.83	2.83	2.83	0.00	0.00%	0.00	-	-
Test substance	8.27	8.27	8.27	8.27	8.27	8.27	0.00	0.00%	1.922	0.284	3.12

 

RT = Retention time

Mean RT = = Mean retention time

STD = standard deviation

CV= coefficient of variation

 

MeanLog₁₀P_ow: 3.12

Partition coefficient: 1.32 x 10³

Conclusions:

The substance has low potential to bioaccumulate in the environment, according to CLP classification criteria for aquatic chronic toxicity (log Kow <4).

Executive summary:

The partition coefficient of the test substance was measured under GLP according to the OECD 117/EU A8 guideline, HPLC method.

The system was calibrated with 6 reference substances, between logKow 2.1 and 4, and partition coefficient of the test substance was interpolated from the linear regression.

The partition coefficient (log Kow) of the test substance has been determined to be 3.12 (at 30°C and pH 5.5).

Description of key information

The substance has low potential for bioaccumulation, according to CLP classification criteria for aquatic chronic toxicity (log Kow <4).

Key value for chemical safety assessment

Log Kow (Log Pow):

3.1

at the temperature of:

30 °C

Additional information

A fully reliable experimental study, conducted according to a recognized OECD/EC method and under GLP, is available. It is considered as a key study. The result is retained as key data.