N,N-bis(2-hydroxyethyl)undec-10-enamide

Adsorption / desorption

Link to relevant study record(s)

Reference

Reference 1

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, but not (completely) 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:

21.69 L/kg

Remarks on result:

other: MCI based method (Log Koc: 1.34)

Key result

Phase system:

other: estimated

Value:

20.18 L/kg

Remarks on result:

other: Kow based method (Log Koc: 1.30)

Predicted value:

The estimated Koc values for the different constituents using MCI and log Kow methods were as follows:

Table 1: Koc predictions: MCI method

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
C11’	90	1	1.336259552	21.69	21.69	MW (ID), Structural fragment (OD) - 1 out of 3 fragments (Aliphatic Alcohol (-C-OH))
				Koc=	21.69
				Log Koc=	1.34

* Glycerol or DEA residues have not been considered for QSAR predictions

Table 2: Koc predictions: Log Kow-based method

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
C11’	90	1	1.304921162	20.18	20.18	MW (ID), log Kow (ID) Structural fragment (OD) - 1 out of 3 fragments (Aliphatic Alcohol (-C-OH))
				Koc=	20.18
				Log Koc=	1.30

* Glycerol or DEA residues have not been considered for QSAR predictions

Koc predicted results:

SMILES : OCCN(CCO)C(=O)CCCCCCCCC=C

CHEM  : C11'

MOL FOR: C15 H29 N1 O3

MOL WT : 271.40

--------------------------- KOCWIN v2.01 Results ---------------------------

 

 Koc Estimate from MCI:

 ---------------------

        First Order Molecular Connectivity Index ........... : 9.257

        Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 5.4253

        Fragment Correction(s):

                 1  N-CO-C (aliphatic carbon) ............ : -1.0277

                 2  Nitrogen to Carbon (aliphatic) (-N-C).. : -0.4255

                 2  Aliphatic Alcohol (-C-OH) ........... : -2.6358

        Corrected Log Koc .................................. : 1.3363

 

                        Estimated Koc: 21.69 L/kg  <===========

 

 Koc Estimate from Log Kow:

 -------------------------

        Log Kow (Kowwin estimate) ......................... : 2.26

        Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 2.1752

        Fragment Correction(s):

                 1  N-CO-C (aliphatic carbon) ............ : -0.0038

                 2  Nitrogen to Carbon (aliphatic) (-N-C).. : -0.0436

                 2  Aliphatic Alcohol (-C-OH) ........... : -0.8229

        Corrected Log Koc .................................. : 1.3049

 

                        Estimated Koc: 20.18 L/kg  <===========

Validity criteria fulfilled:

not applicable

Conclusions:

The Koc of test substance was estimated using KOCWIN v 2.01 program (EPISuite v 4.11), to be 21.69 L/kg (log Koc= 1.34) with MCI method and 20.18 L/kg (log koc= 1.3) Log Kow method.

Executive summary:

The soil adsorption and desorption potential (Koc) of the test substance, C11-unsatd. DEA, was estimated using Molecular Connectivity Index (MCI) and Log Kow of the KOCWIN v 2.01 program (EPISuite v 4.11). Using the MCI and log Kow methods, the predicted Koc values for the constituent were estimated to be 21.69 L/kg and 20.18 L/kg respectively. The corresponding log Koc values were 1.34 and 1.3 respectively (US EPA, 2019). This indicates a negligible to moderate adsorption potential (US EPA, 2012). Since the constituent does not meet the 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. 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.

Reference 2

Endpoint:

adsorption / desorption: screening

Type of information:

experimental study

Adequacy of study:

supporting study

Study period:

2020-2021

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

guideline study

Remarks:

KL2 due to read across

Justification for type of information:

Refer to section 13 for details of the read across justification.

Qualifier:

according to guideline

Guideline:

OECD Guideline 106 (Adsorption - Desorption Using a Batch Equilibrium Method)

GLP compliance:

yes (incl. QA statement)

Remarks on result:

other: Testing planned

Key value for chemical safety assessment

Koc at 20 °C:

1.32

Additional information

The soil adsorption and desorption potential (Koc) of the test substance, C11-unsatd. DEA, was estimated using Molecular Connectivity Index (MCI) and Log Kow of the KOCWIN v 2.01 program (EPISuite v 4.11). Using the MCI and log Kow methods, the predicted Koc values for the constituent were estimated to be 21.69 L/kg and 20.18 L/kg respectively. The corresponding log Koc values were 1.34 and 1.3 respectively (US EPA, 2019). This indicates a negligible to moderate adsorption potential (US EPA, 2012). Since the constituent does not meet the 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. 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.

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 the FAA category member C12 DEA in order to support the modelling results obtained with EPISuite across all DEA-FAA substances.