Registration Dossier

Data platform availability banner - registered substances factsheets

Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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

Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.

REACH

N-(2-hydroxyethyl)stearamide

EC number: 203-883-2 | CAS number: 111-57-9

Life Cycle description
Uses advised against

Environmental fate & pathways

Adsorption / desorption

Currently viewing:

Administrative data

Link to relevant study record(s)

Reference

Endpoint:: adsorption / desorption: screening
Type of information:: (Q)SAR
Adequacy of study:: key study
Reliability:: 2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:: results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:: QSAR prediction from a well-known and acknowledged tool. See below under ''attached background material section' for methodology and QPRF.
Qualifier:: according to guideline
Guideline:: other: REACH guidance on QSARs: Chapter R.6. QSARs and grouping of chemicals
Principles of method if other than guideline:: The Koc of the test substance was calculated using the MCI (Molecular Connectivity Index) and Kow based approaches of the KOCWIN v 2.01 program (EPISuite v 4.11). Since the test substance is an UVCB, the Koc values were estimated for individual constituents using SMILES codes as the input parameter.
Computational methods:: The Koc of the test substance was calculated using the MCI (Molecular Connectivity Index) and Kow based approaches of the KOCWIN v 2.01 program (EPISuite v 4.11). Since the test substance is an UVCB, the Koc values were estimated for individual constituents using SMILES codes as the input parameter.
: Key result
Phase system:: other: Estimated
Value:: 6 348.86 L/kg
Remarks on result:: other: MCI based method (Log Koc= 3.80)
: Key result
Phase system:: other: Estimated
Value:: 6 004.85 L/kg
Remarks on result:: other: Kow based mehod (Log Koc= 3.78)
Validity criteria fulfilled:: not applicable
Conclusions:: The Koc of the test substance was estimated using KOCWIN v 2.01 program (EPISuite v 4.11), to be 6348.86 L/kg (log Koc= 3.8) with MCI method and 6004.85 L/kg (log koc= 3.78) Log Kow method.
Executive summary:: The soil adsorption and desorption potential (Koc) of the test substance, C16-18 MEA, was estimated using Molecular Connectivity Index (MCI) and Log Kow of the KOCWIN v 2.01 program (EPISuite v 4.11). Since the test substance is an UVCB, the Koc values were estimated for individual constituents using SMILES codes as the input parameter. Using the MCI and log Kow methods, the predicted Koc values for all the constituents were estimated to range from 21.37 to 9.53E+04 L/kg and 15.71 to 9.91E+04 L/kg respectively. The corresponding log Koc values ranged from 1.32 to 4.97 and 1.19 to 4.99 (US EPA, 2019). This indicates a negligible to moderate adsorption potential (US EPA, 2012). Since not all constituents meet the MW and structural fragment molecular descriptor domain criteria as defined in KOCWIN v 2.01 user guide of EPI Suite TM, the Koc predictions were considered to be less accurate. Given that the constituents are structurally very similar and vary only in the carbon chain length, a weighted average value, which considers the percentage of each constituent in the substance, was calculated to dampen the errors in predictions. The weighted average Koc (log Koc) values were calculated as6348.86 L/kg (log Koc= 3.8)and6004.85 L/kg (log koc= 3.78), using the MCI and log Kow methods respectively. Based on the above information, the test substance is expected to have a moderate adsorption potential (US EPA, 2012) to soil and sediment, leading to slow migration to ground water. Overall, the KOC predictions for the test substance using KOCWIN model of EPI Suite TM can be considered to be reliable with moderate confidence.

Description of key information

Key value for chemical safety assessment

Koc at 20 °C:: 6 177

Additional information

The soil adsorption and desorption potential (Koc) of the test substance, C16-18 MEA, was estimated using Molecular Connectivity Index (MCI) and Log Kow of the KOCWIN v 2.01 program (EPISuite v 4.11). Since the test substance is an UVCB, the Koc values were estimated for individual constituents using SMILES codes as the input parameter. Using the MCI and log Kow methods, the predicted Koc values for all the constituents were estimated to range from 21.37 to 9.53E+04 L/kg and 15.71 to 9.91E+04 L/kg respectively. The corresponding log Koc values ranged from 1.32 to 4.97 and 1.19 to 4.99 (US EPA, 2019). This indicates a negligible to moderate adsorption potential (US EPA, 2012). Since not all constituents meet the MW and structural fragment molecular descriptor domain criteria as defined in KOCWIN v 2.01 user guide of EPI Suite TM, the Koc predictions were considered to be less accurate. Given that the constituents are structurally very similar and vary only in the carbon chain length, a weighted average value, which considers the percentage of each constituent in the substance, was calculated to dampen the errors in predictions. The weighted average Koc (log Koc) values were calculated as 6348.86 L/kg (log Koc= 3.8) and 6004.85 L/kg (log koc= 3.78), using the MCI and log Kow methods respectively. Based on the above information, the test substance is expected to have a moderate adsorption potential (US EPA, 2012) to soil and sediment, leading to slow migration to ground water. Overall, the KOC predictions for the test substance using KOCWIN model of EPI Suite TM can be considered to be reliable with moderate confidence.

The average Koc value of 6177 was retained for risk assessment purposes.

Furthermore, after discussion with ECHA in the frame of a Dossier Improvement Action Plan (DIAP), Koc testing according to OECD Guideline 106 is planned with C16 MEA in order to support the modelling results obtained with EPISuite across all MEA-FAA substances.

Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.

Constituents/Carbon chain length*	Mean/adjusted conc	Mole fraction Xi = (mi/Mi)/∑ (mi/Mi)	Log Koc (MCI)	Koc (L/kg) MCI	Koc x Xi (MCI)	MCI
C8	1.5	0.024132133	1.329804522	21.37	0.515703686	MW (ID), Structural fragment (ID)
C14	4	0.044398265	2.893706293	782.9	34.75940178	MW (ID), Structural fragment (ID)
C16	42.5	0.427551031	3.414973348	2600	1111.632682	MW (ID), Structural fragment (ID)
C18	51.5	0.473709639	3.936312634	8636	4090.956442	MW (ID), Structural fragment (ID)
C18'	1.5	0.013882982	3.936312634	8636	119.893431	MW (ID), Structural fragment (ID)
C20	1	0.008472701	4.457579147	2.87E+04	242.99707	MW (ID), Structural fragment (ID)
C22	1	0.007853248	4.978910577	9.53E+04	748.1004394	MW (ID), Structural fragment (ID)
				Koc=	6348.86
				Log Koc=	3.80

Constituents/Carbon chain length*	Mean/adjusted conc	Mole fraction Xi = (mi/Mi)/∑ (mi/Mi)	Log Koc (log Kow)	Koc (L/kg) Log Kow	Koc x Xi (Log Kow)	Log Kow
C8	1.5	0.024132133	1.196176185	15.71	0.379115812	MW (ID), log Kow (ID) Structural fragment (ID)
C14	4	0.044398265	2.822298871	664.2	29.48932771	MW (ID), log Kow (ID) Structural fragment (ID)
C16	42.5	0.427551031	3.369957607	2344	1002.179618	MW (ID), log Kow (ID) Structural fragment (ID)
C18	51.5	0.473709639	3.911956189	8165	3867.839202	MW (ID), log Kow (ID) Structural fragment (ID)
C18'	1.5	0.013882982	3.790285164	6170	85.65799784	MW (ID), log Kow (ID) Structural fragment (ID)
C20	1	0.008472701	4.454082271	2.85E+04	241.0483487	MW (ID), log Kow (ID) Structural fragment (ID)
C22	1	0.007853248	4.996073654	9.91E+04	778.2569131	MW (ID), log Kow (ID) Structural fragment (ID)
				Koc=	6004.85
				Log Koc=	3.78