D,L-DIETHYL TARTRATE

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:

July 24-26, 2015

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Justification for type of information:

The study was conducted according to an internationally recognised method, and under GLP. No deviation affected the quality of the study. The substance is considered to be adequately characterised with its purity. Therefore full validation applies.

Qualifier:

according to guideline

Guideline:

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

Deviations:

no

Qualifier:

according to guideline

Guideline:

EU Method A.8 (Partition Coefficient)

Deviations:

no

Qualifier:

according to guideline

Guideline:

EPA OPPTS 830.7570 (Partition Coefficient, n-octanol / H2O, Estimation by Liquid Chromatography)

Deviations:

no

Principles of method if other than guideline:

Not applicable

GLP compliance:

yes (incl. QA statement)

Remarks:

inspected on March 19, June 24-26 and July 22, 2013 / signed on September 24, 2013

Type of method:

HPLC method

Partition coefficient type:

octanol-water

Analytical method:

high-performance liquid chromatography

Key result

Type:

log Pow

Partition coefficient:

0.2

Temp.:

25 °C

pH:

ca. 0 - ca. 14

Details on results:

Method: The partition coefficient of the test item was estimated using HPLC-method. The solutions of the test item were injected three times. Based on chromatographic data, the test item was considered to be stable during the test procedure.

Repeatability: No difference in log units between the three measurements of the test item solution was determined. Therefore, the study is considered to be valid.

Linearity: To calculate the linear regression eight chemicals for which log Pow has been reported were chosen from the list stated in the OECD 117 guideline. Six of them were used to calibrate the elution time in units of log Pow. The calculation was performed without phenol and benzoic acid because of ambiguous retention times for both references. The linear regression calculated fulfilled all quality criteria as given in the guideline.
The linearity of the analytical method was confirmed in the log Pow range from 0.5 to 2.7.
Calibration Curve: y = 0.5148 × x + 0.4696
Regression Coefficient (r): 0.9595

Result: The partition coefficient was determined based on a calibration curve using 6 reference items.
The logarithmic partition coefficient (n-octanol/water) of the test item was determined to be 0.2 using the HPLC method.

Table 1: Capacity Factor k' and log Pow of the Reference Items

item	Replicate of analysis	Retention time^1(min)	Capacity Factor^2	log k'^2	log Pow^3
sodium nitrate	3	1,298	n.a.	n.a.	n.a.
Reference item
4-acetylpyridine	3	11,502	7,9	0,895	0,5
aniline	3	9,787	6,5	0,816	0,9
acetanilide	3	12,115	8,3	0,921	1
benzonitrile	3	20,693	14,9	1,174	1,6
methyl benzoate	3	64,009	48,3	1,684	2,1
toluene	3	94,818	72	1,858	2,7

 ¹mean value of three measurments

 ²values represent rounded results calculated from the exact raw data

 ³log Pow values given in OECD Guideline No.117

Table 2 : Capacity Factor k'and log Pow of Test Item

Test Item	Retention Time (min)	Capacity Factor^*	log k'^*	log Pow^2
TARTRATE DIETHYLE	6.000	3.62	0.56	0.2
	6.000	3.62	0.56	0.2
	5.973	3.60	0.56	0.2
Mean^1	5.991	3.61	0.56	0.2

* values represent rounded results calculated from the exact raw data

¹ mean value of three measurements

² calculated from regression data (extrapolation)

Conclusions:

The partition coefficient of DIETHYL TARTRATE was determined to be : log Kow = 0,2 using HPLC method

Executive summary:

The partition coefficient of DIETHYL TARTRATE was measured under GLP according to the OECD guideline 117, HPLC method.

The partition coefficient was determined based on a calibration curve using 6 reference items.

The logarithmic partition coefficient (n-octanol/water) of the test item was determined to be 0.2 (extrapolated value).

The data are relevant for classification in aquatic chronic toxicity hazard class, according to CLP criteria. DIETHYL TARTRATE has low potential for bioaccumulation (log Kow<4).

Reference 2

Endpoint:

partition coefficient

Type of information:

read-across from supporting substance (structural analogue or surrogate)

Adequacy of study:

key study

Justification for type of information:

1. HYPOTHESIS FOR THE ANALOGUE APPROACH
The hypothesis is based on structural similarity (L-form for the test substance instead of racemate product for the target)

2. SOURCE AND TARGET CHEMICAL(S) (INCLUDING INFORMATION ON PURITY AND IMPURITIES)
Refer to the Test material section of the source and target records.

3. ANALOGUE APPROACH JUSTIFICATION
Both substances are not expected to have significantly different LogKow, and the read-across is considered suitable.

4. DATA MATRIX
Source: L-Diethyl tartrate
Target: Racemate of Diethyl tartrate

Further information is included in IUCLID Section 13.

Reason / purpose for cross-reference:

read-across source

Key result

Type:

log Pow

Partition coefficient:

0.2

Temp.:

25 °C

pH:

>= 0 - <= 14

Conclusions:

The logarithmic partition coefficient (n-octanol/water) of the test item was determined to be 0.2 at 25°C (from analogue).

Executive summary:

An analogue of Racemate of Diethyl tartrate, L-Diethyl tartrate, was tested to detemine its partition coefficient according to the OECD guideline 117, using HPLC method, and under GLP.

The partition coefficient was determined based on a calibration curve using 6 reference items.

The logarithmic partition coefficient (n-octanol/water) of the test item was determined to be 0.2 at 25°C (extrapolated value).

The data are relevant for classification in aquatic chronic toxicity hazard class, according to CLP criteria. DIETHYL TARTRATE has low potential for bioaccumulation (log Kow<4).

Description of key information

The logarithmic partition coefficient (n-octanol/water) of the test item was determined to be 0.2 at 25°C (from analogue).

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

Key value for chemical safety assessment

Log Kow (Log Pow):

0.2

at the temperature of:

25 °C

Additional information

An analogue of Racemate of Diethyl tartrate, L-Diethyl tartrate, was tested to detemine its partition coefficient according to the OECD guideline 117, using HPLC method, and under GLP. It is considered as a key study. Read-across is considered justified based on chemical similarity. The result is retained as key data