1,3-Propanediol, 2,2-bis(hydroxymethyl)-, allyl ether

Adsorption / desorption

Link to relevant study record(s)

Reference

Endpoint:

adsorption / desorption: screening

Type of information:

experimental study

Adequacy of study:

key study

Study period:

2021-10-18 to 2021-12-22

Reliability:

1 (reliable without restriction)

Qualifier:

according to guideline

Guideline:

OECD Guideline 121 (Estimation of the Adsorption Coefficient (Koc) on Soil and on Sewage Sludge using High Performance Liquid Chromatography (HPLC))

Deviations:

no

GLP compliance:

yes

Type of method:

HPLC estimation method

Specific details on test material used for the study:

Identification: Allyl pentaerythritol
CAS Number: 91648-24-7
EC Number: 293-883-9
Batch Number: 210509236
Purity: Multi-constituent substance (pentaerythritol di-, tri- and tetraallyl ethers are the main constituents at approx. 11, 79 and 10% (presented in CoA))
Physical state / Appearance: Colourless liquid
Expiry Date: 2022-11-21
Storage Conditions: Room temperature (15 to 25°C), under nitrogen

Radiolabelling:

no

Test temperature:

25°C

Details on study design: HPLC method:

In order to correlate the measured capacity factor (k’) of the test material with its Koc, six reference materials were selected from a list of recommended compounds (OECD Method 121). These reference compounds were selected to have log10Koc values between 1.3 and 5.6.
An internal standard (formamide) with no retention on the HPLC column was used to determine the deadtime of the HPLC system.

Key result

Type:

log Koc

Value:

0.6 dimensionless

Temp.:

25 °C

Remarks on result:

other:

Remarks:

Pentaerythritol diallyl ether

Key result

Type:

log Koc

Value:

1.8 dimensionless

Temp.:

25 °C

Remarks on result:

other:

Remarks:

Pentaerythritol triallyl ether

Key result

Type:

log Koc

Value:

2.9 dimensionless

Temp.:

25 °C

Remarks on result:

other:

Remarks:

Pentaerythritol tetraallyl ether

Details on results (HPLC method):

A calibration plot of log10k’ versus log10Koc was constructed for the reference standards using the least squares linear regression method (based on the mean of two runs)
The logarithm of the capacity factor for the test item was then calculated and the log10Koc values were determined by interpolation.
The main components (diallyl, triallyl and tetraallyl ethers of Pentaerythritol, approximate peak area ratio 12:78:10) of the test item, Allyl Pentaerythritol, were thus determined to have log10Koc values of 0.6, 1.8 and 2.9, respectively (equivalent to Koc values of 3.8, 71 and 740). Two sample runs were conducted.
Examples of chromatograms generated during the test, as welll as chromatograms and the calibration curve of the reference items are provided within the original study.
The predominant peak has been corfirmed to be the component in Allyl Pentaerythritol.
The minor monoallyl component co-eluted with the deadtime standard, formamide.

Validity criteria fulfilled:

yes

Conclusions:

Using the HPLC method, the main components of the test item Allyl Pentaerythritol, were estimated to have log10Koc values of 0.6 (Pentaerythritol diallyl ether), 1.8 (Pentaerythritol triallyl ether) and 2.9 (Pentaerythritol tetraallyl ether), respectively, at 25°C.

Executive summary:

In a GLP study according to OECD 121, the adsorption coefficient of Allyl Pentaerythritol was estimated using the HPLC method.

The test item consists of three main components, which were estimated to have log₁₀K_oc values of 0.6 (Pentaerythritol diallyl ether), 1.8 (Pentaerythritol triallyl ether) and 2.9 (Pentaerythritol tetraallyl ether), respectively, at 25°C.

The log K_oc for allylpentaerythritol ranges from 0.6 to 2.9.

Description of key information

In accordance with OECD Guideline 121 (2001), an adsorpotion on soil and sewage sludge was carried out in a non-GLP study via HPLC. Allylpentaerythrital (APE) is a mixture of three different components with different structures, rendering it not possible for one Log Koc for APE to be determined. Therefore, three individual Log Koc values were determined.

In a GLP study according to OECD 121, the adsorption coefficient of Allyl Pentaerythritol was estimated using the HPLC method. The test item consists of three main components, which were estimated to have log₁₀K_oc values of 0.6 (Pentaerythritol diallyl ether), 1.8 (Pentaerythritol triallyl ether) and 2.9 (Pentaerythritol tetraallyl ether), respectively,(equivalent to Koc values of 3.8, 71 and 740) at 25°C.

Additionally, according to Table R.7.1-14 of the ECHA Guidance on Information Requirements and Chemical Safety Assessment – Chapter R.7a: Endpoint specific guidance (Version 6.0, July 2017), the OECD 302B Guideline (Inherent biodegradability: Zahn-Wellens/EVPA Test) can be used to assess the extent of adsorption of the test substance to STP sludge. 

 

If significant apparent dissolved organic carbon (DOC) removal is shown to occur within the first 3-hours of the test, it is assumed that this removal has occurred too rapidly to have resulted from microbial degradation processes and it is instead assumed to be the result of a phase transfer from solution caused by adsorption (e.g. to walls of the test vessel and/or activated sludge inoculum). Adsorbed test substance will therefore be obscured from the analysis used to measure residual DOC in the test.

 

A reliable OECD 302B study is available for 1,3-propanediol, 2,2- bis(hydroxymethyl) -, allyl ether (Carlsson, 1997) which showed that there was no such DOC loss at 3-hours (or at any other point in the test), therefore it is concluded that 1,3-propanediol, 2,2- bis(hydroxymethyl) -, allyl ether does not have significant adsorption tendency.

Key value for chemical safety assessment

Koc at 20 °C:

124.26

Additional information

The time weighted average (twa) of Log Koc value of the 3 major constituents (1.73) of 1,3-Propanediol, 2,2-bis(hydroxymethyl)-, allyl ether was considered to be used in the chemical safety assessment report.

The weighted Log Koc was calculated multiplying the composition of each individual component (%) by the Koc of that component, then dividing this sum by the sum of the composition (%) and then a LogKoc was derived. For the composition used in the calculation Cf. 1.2. The weighted LogKoc was calculated to be 2.09.