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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

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Environmental fate & pathways

Adsorption / desorption

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Reference
Endpoint:
adsorption / desorption: screening
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
2017-07-20
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Justification for type of information:
According to chapter R.7a of the ECHA Guidance on information requirements and chemical safety assessment (version 2.0, November 2014), as the test substance is manufactured at more than 10 and less than 100 tons a year and as the test substance is not a surfactant, the Koc should be calculated as a first step.

The minimum and maximum values for molecular weight are the following:
Training Set Molecular Weights:
Minimum MW: 32.04
Maximum MW: 665.02
Average MW: 224.4

Validation Molecular Weights:
Minimum MW: 73.14
Maximum MW: 504.12
Average MW: 277.8

Currently there is no universally accepted definition of model domain. However, users may wish to consider the possibility that log Koc estimates are less accurate for compounds outside the MW range of the training set compounds, and/or that have more instances of a given fragment than the maximum for all training set compounds. It is also possible that a compound may have a functional group(s) or other structural features not represented in the training set, and for which no fragment coefficient or correction factor was developed. These points should be taken into consideration when interpreting model results.
Qualifier:
no guideline followed
Principles of method if other than guideline:
The Koc was determined by using a QSAR (KOCWIN v2.00 EPI SUITE 2000 U.S. Environmental Protection Agency) recommended by ECHA.
Key result
Type:
Koc
Value:
>= 282.7 - <= 520 300 L/kg
Remarks on result:
other: Molecular Connectivity Index (MCI) method
Key result
Type:
log Koc
Value:
>= 2.45 - <= 5.71 dimensionless
Executive summary:

The adsorption/desorption coefficients of the following components of the test substance were estimated by using the QSAR model KOCWIN v2.00 via the MCI method:

•       Glycerol (PO)0 with 0 DEA

•       Glycerol (PO)5 with 0 DEA

•       Glycerol (PO)0 with 3 DEA

•       Glycerol (PO)5 with 3 DEA

The log Koc values obtained were:

•       Glycerol (PO)0 with 0 DEA: 2.4513

•       Glycerol (PO)5 with 0 DEA: 3.3063

•       Glycerol (PO)0 with 3 DEA: 4.8612

•       Glycerol (PO)5 with 3 DEA: 5.7162

The Koc values obtained were:

•       Glycerol (PO)0 with 0 DEA: 282.7 L/kg

•       Glycerol (PO)5 with 0 DEA: 2025 L/kg

•       Glycerol (PO)0 with 3 DEA: 72650 L/kg

•       Glycerol (PO)5 with 3 DEA: 520300 L/kg

The log Koc range of Glycerol propoxylated, esters with acrylic acid, reaction products with diethylamine was thus estimated to be between 2.45 and 5.72.

Description of key information

The range of adsorption/desorption coefficients of Glycerol propoxylated, esters with acrylic acid, reaction products with diethylamine (CAS 162492-10-6) was estimated using the recommended QSAR model KOCWIN v2.00 from the MCI method.

 

The estimated log Koc values were in the 2.45 – 5.72 range and the Koc values were between 282.7L/kg and 520300L/kg.

Key value for chemical safety assessment

Koc at 20 °C:
520 300

Additional information

As a conservative approach, the highest Koc and log Koc values obtained (Glycerol (PO)5 with 3 DEA) were selected for the chemical safety assessment of this substance.

[LogKoc: 5.72]