Magnesium diethyl dicarbonate

Partition coefficient

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

weight of evidence

Study period:

1989

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

comparable to guideline study

Qualifier:

equivalent or similar to guideline

Guideline:

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

Deviations:

yes

Remarks:

, Only one concentration examined. Full detail on conditioning of solvents not reported

GLP compliance:

not specified

Type of method:

shake-flask method to: flask method

Partition coefficient type:

octanol-water

Analytical method:

high-performance liquid chromatography

Type:

log Pow

Partition coefficient:

-0.35

Temp.:

24 °C

pH:

7.4

Details on results:

no further data

Conclusions:

The logPow for ethanol is -0.35

Executive summary:

A study which followed the basic guideline principles for determination of the partition coefficient using the shake flask method measured the logPow for ethanol as -0.35 at 24°C and pH 7.4

Reference 2

Endpoint:

partition coefficient

Data waiving:

study scientifically not necessary / other information available

Justification for data waiving:

the study does not need to be conducted because the substance is inorganic

Reference 3

Endpoint:

partition coefficient

Type of information:

(Q)SAR

Adequacy of study:

supporting study

Study period:

30th October 2019

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

results derived from a (Q)SAR model, with limited documentation / justification, but validity of model and reliability of prediction considered adequate based on a generally acknowledged source

Justification for type of information:

The test item "Magnesium diethyl dicarbonate" decomposes immediatly in contact with water. Therefore the partition coefficient was calculated by EPI Suite 4.11 (KOWWIN v. 1.68).

Qualifier:

according to guideline

Guideline:

other: Epi Suite Calculation

Version / remarks:

EPI Suite 4.11, KOWWIN v1.68

Principles of method if other than guideline:

Method: other, calculated with EPI Suite Version 4.11

GLP compliance:

no

Type of method:

other: calculation

Remarks:

EPI Suite Version 4.11

Partition coefficient type:

octanol-water

Type:

log Pow

Partition coefficient:

-0.67

Temp.:

25 °C

Remarks on result:

other: QSAR

Remarks:

EPI Suite Version 4.11

Conclusions:

The calculated value of log Pow is -0.67 (calculated water solubility at 25 deg C (mg/L): 1.6e5). However, this is only a theoretical value, because the compound decomposes immediately upon contact with water (see also 5.1.2 Hydrolysis)..

Description of key information

In the presence of water, magnesium diethyl dicarbonate decomposes hydrolytically very rapidly via magnesium ethanolate forming carbon dioxide, ethanol and magnesium hydroxide. See also IUCLID chapter 5.1.2 "Hydrolysis". In all experiments the hydrolysis of magnesium diethyl dicarbonate in buffer solutions (pH4, pH7, pH9) takes place immediately. Hydrolysis rates of >= 99% within 1 minute reaction time are observed.

As key information and for the chemical safety assessment the LogPow of the hydrolysis product ethanol (-0.35) is used. A low logKow of magnesium diethyl dicarbonate was predicted by QSAR according to EPI Suite 4.11 (KOWWIN v. 1.68) and the data are used as supporting data. The predicted LogKow is -0.67 at 25°C. For magnesium hydroxide as an inorganic substance no logPow can be determined.

Based on the available data it can be considered that magnesium diethyl dicarbonate and its hydrolysis products ethanol and magnesium hydroxide have a low potential for bioaccumulation.

Key value for chemical safety assessment

Log Kow (Log Pow):

-0.35

at the temperature of:

24 °C