1-(5-propyl-1,3-benzodioxol-2-yl)-1-ethanone

Partition coefficient

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

04 - 07 November 2013

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:

490

Temp.:

30 °C

pH:

6.5

Key result

Type:

log Pow

Partition coefficient:

2.69

Temp.:

30 °C

pH:

6.5

Details on results:

Partition coefficient of sample:
Mean log10Pow: 2.69
Partition coefficient: 4.90 x 10^2

Preliminary estimate (KowWin)

Approximate P_ow: 8.71 x 10²

Log₁₀P_ow estimate: 2.94

 

Definitive test

Standards

Table 4.7/1: Retention times of standards

Component	Mean retention time (min)	log Kow
injection peak (dead time = t0)	2.97	---
Anisole	6.06	2.1
Ethylbenzoate	6.96	2.6
Toluene	8.00	2.7
Ethylbenzene	10.12	3.2
Isopropylbenzene	12.54	3.7
Biphenyl	13.88	4.0

Log10 Pow = slope x Log10 k + intercept

slope = 3.2820

intercept = 2.0523

correlation coefficient (r) = 0.9909

Table 4.7/2: Partition coefficient of sample

 

	RT 1	RT 2	RT 3	RT 4	RT 5	Mean RT	STD	CV%	K	Log10K	Log10Pow
	(min)	(min)	(min)	(min)	(min)	(min)
(To) Dead time	2.98	2.98	2.98	2.98	2.98	2.98	0.00	0.00%	0.00	-	-
Test substance	7.63	7.66	7.66	7.65	7.66	7.65	0.01	0.17%	1.568	0.195	2.69

 

RT = Retention time

Mean RT = = Mean retention time

STD = standard deviation

CV= coefficient of variation

 

Mean log10Pow: 2.69

Partition coefficient: 4.90 x 10²

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 Pow) of the test substance has been determined to be 2.69 (at 30°C and pH 6.5).

Reference 2

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

supporting study

Study period:

March 04 to 17, 2015

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

guideline study with acceptable restrictions

Remarks:

The study was conducted according to an internationally recognised method, but non-GLP. The test substance is not clearly identified (presumed structural formulas with uncertain branches), and no individual accurate quantification was performed (sum of the two converted products, based on DOC). Some experimental details are also missing. Therefore validation applies with restrictions.

Reason / purpose for cross-reference:

reference to other study

Qualifier:

according to guideline

Guideline:

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

Version / remarks:

April 13, 2004

GLP compliance:

no

Type of method:

HPLC method

Partition coefficient type:

octanol-water

Analytical method:

liquid chromatography

Type:

log Pow

Partition coefficient:

1.7

Temp.:

25 °C

pH:

7

Remarks on result:

other: converted product A

Type:

log Pow

Partition coefficient:

3.2

Temp.:

25 °C

pH:

7

Remarks on result:

other: converted product B

The regression equation was calculated as: logKow= 1.981 x log k + 1.364; r=0.997

(where k is the capacity factor (tR-t0)/t0)

Results for the test item:

log Kow	converted product A	converted product B
replicate 1	1.7	3.2
replicate 2	1.7	3.2
average	1.7	3.2

Detailed retention times tables and chromatograms are available in the experimental report.

Conclusions:

The converted products have 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 converted products, obtained from the biodegradation study on the parent substance, was measured (non-GLP) according to the OECD 117 guideline, HPLC method.

The system was calibrated with 6 reference substances, between logKow 0.3 and 4.0, and the partition coefficient of the two constituents was interpolated from the linear regression.

The partition coefficient (log Kow) of the two converted products has been determined to be 1.7 and 3.2 respectively (at 25°C and pH 7.0).

Description of key information

The substance and its two biodegradation products have low potential for bioaccumulation, according to CLP classification criteria for aquatic chronic toxicity (log Kow <4).

Additional information

A fully reliable experimental study, conducted according to a recognized OECD/EC method and under GLP, is available (Firmenich, 2013). It is considered as a key study with regard to regulatory requirements. However, considering the biodegradation of the substance, the result (log Kow = 2.7) was not considered relevant in actual environmental conditions.

A supporting study (Ceri, 2015) is also presented, conducted non-GLP but also according to the OECD guideline, where the test item was the solution obtained at the end of the biodegradation test (Ceri, 2014). For the two converted products identified, the measured values were 1.7 and 3.2.

As no CSA is required for the current tonnage band, no key data is retained.