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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

Environmental fate & pathways

Adsorption / desorption

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Administrative data

Link to relevant study record(s)

Reference
Endpoint:
adsorption / desorption
Remarks:
other: QSAR
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Remarks:
Koc was estimated using the KOCWIN™ v2.00 module of EPI Suite™ v.4.11. KOCWIN™: Formerly called PCKOCWIN™. This program estimates the organic carbon-normalized sorption coefficient for soil and sediment; i.e. the Koc. Koc is estimated using two different models: the Sabljic molecular connectivity method with improved correction factors; and the traditional method based on log Kow (modeled or experimentally determined). The Estimation Programs Interface EPI Suite™ was developed by the US Environmental Protection Agency's Office of Pollution Prevention and Toxics and Syracuse Research Corporation (SRC). It is a screening-level tool, intended for use in applications such as to quickly screen chemicals for release potential and "bin" chemicals by priority for future work. Estimated values should not be used when experimental (measured) values are available. EPI Suite™ cannot be used for all chemical substances. The intended application domain is organic chemicals. Inorganic and organometallic chemicals generally are outside the domain. As the substance is an organic chemical, the application of EPI Suite is rendered valid.
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6
Principles of method if other than guideline:
QSAR
Type of method:
other: QSAR
Media:
other: QSAR
Computational methods:
Koc was estimated using the KOCWIN™ v2.00 module of EPI Suite v.4.11. KOCWIN™: Formerly called PCKOCWIN™. This program estimates the organic carbon-normalized sorption coefficient for soil and sediment; i.e. Koc. Koc is estimated using two different models: the Sabljic molecular connectivity method with improved correction factors; and the traditional method based on log Kow (modeled or experimentally determined).
Type:
Koc
Value:
11 700
Type:
log Koc
Value:
4.068
Conclusions:
Log Koc estimation is 4.01 based on MCI method using the KOCWIN™ v2.00 module of EPI Suite™ v.4.11.
Executive summary:

Koc was estimated using the KOCWIN™ v2.00 module of EPI Suite™ v.4.11. KOCWIN™: Formerly called PCKOCWIN™. This program estimates the organic carbon-normalized sorption coefficient for soil and sediment; i.e. Koc. Koc is estimated using two different models: the Sabljic molecular connectivity method with improved correction factors; and the traditional method based on log Kow. Koc estimated from MCI was 11700 L/kg (Log Koc 4.91) and is used for this risk assessment, due to its independency from modeled and experimentally determined Kow values.

Description of key information

Koc of oleic acid (CAS 112-80-1), i.e. 65% of the substance, was estimated using the KOCWIN™ v2.00 module of EPI Suite™ v.4.11. KOCWIN™. The resulting value is 11700  L/kg, which corresponds to a Log Koc of 4.01. The Koc of Triethylamine CAS 102-71-6, i.e. the other 35% of the substance, was estimated using the KOCWIN™ v2.00 module of EPI Suite™ v.4.11. KOCWIN™, too. The resulting value is 10  L/kg, which corresponds to a Log Koc of 1.

Key value for chemical safety assessment

Koc at 20 °C:
11 700

Other adsorption coefficients

Type:
other: CAS 2717-15-9 (Triethylamine CAS 102-71-6)
Value in L/kg:
10

Additional information

The Koc values of both constitutents of the substance show that the substance is slightly mobile to mobile. The oleic acid adsorbs rather strongly to soils and sediments, whereas triethanolamine does not adsorb. Since however the substance is readily biodegradable, i.e. not stable in the environment, contamination of environmental compartments like surface waters, sediment, soil and groundwater via horizontal and vertical transport is not expected, independently from the adsorption behaviour of its two components. Hence, the issue of transport and distribution in all compartments of the environment is of no concern.

[LogKoc: 4.01]