isostearic acid monoisopropanolamide

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 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

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:

12 590 L/kg

Remarks on result:

other: MCI based method (Log Koc= 4.10)

Key result

Phase system:

other: Estimated

Value:

11 130 L/kg

Remarks on result:

other: Kow based method (Log Kow= 4.05)

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
Branched	95	1	4.10002573	1.26E+04	12590	MW (ID), Structural fragment (ID)
				Koc=	12590.0000
				Log Koc=	4.10

* Glycerol or MIPA 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
Branched	95	1	4.046495164	1.11E+04	11130	MW (ID), log Kow (ID) Structural fragment (ID)
				Koc=	11130.0000
				Log Koc=	4.05

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

KOC prediction results

SMILES : O=C(NCC(O)C)CCCCCCCCCCCCCCC(C)C

CHEM  : Branched

MOL FOR: C21 H43 N1 O2

MOL WT : 341.58

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

 

 Koc Estimate from MCI:

 ---------------------

        First Order Molecular Connectivity Index ........... : 11.520

        Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 6.6050

        Fragment Correction(s):

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

                 1  Nitrogen to Carbon (aliphatic) (-N-C).. : -0.2127

                 1  Aliphatic Alcohol (-C-OH) ........... : -1.3179

        Corrected Log Koc .................................. : 4.0467

 

                        Estimated Koc: 1.113e+004 L/kg  <===========

 

 Koc Estimate from Log Kow:

 -------------------------

        Log Kow (Kowwin estimate) ......................... : 6.53

        Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 4.5370

        Fragment Correction(s):

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

                 1  Nitrogen to Carbon (aliphatic) (-N-C).. : -0.0218

                 1  Aliphatic Alcohol (-C-OH) ........... : -0.4114

        Corrected Log Koc .................................. : 4.1000

 

                        Estimated Koc: 1.259e+004 L/kg  <===========

Validity criteria fulfilled:

not applicable

Conclusions:

The Koc of the test substance was estimated using the KOCWIN v 2.01 program (EPISuite v 4.11) to be 12590 L/kg (log Koc= 4.10) with the MCI method (EPISuite v 4.11) to be 11130 L/kg (log koc= 4.05).

Executive summary:

The soil adsorption and desorption potential (Koc) of the test substance, isoC18 MIPA, 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 12590 and 11130 L/kg, respectively. The corresponding log Koc values were 4.10 and 4.05, respectively (US EPA, 2019). Since the constituent meets the structural fragment molecular descriptor domain criteria as defined in the KOCWIN v 2.01 user guide of EPI Suite, the Koc predictions were considered to be moderately 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 can be considered to be reliable with high to moderate confidence.

Reference 2

Endpoint:

adsorption / desorption: screening

Type of information:

experimental study

Adequacy of study:

supporting study

Study period:

2020 (Study planned)

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

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: Planned study

Key value for chemical safety assessment

Koc at 20 °C:

11 130

Additional information

The soil adsorption and desorption potential (Koc) of the test substance, isoC18 MIPA, 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 12590 and 11130 L/kg, respectively. The corresponding log Koc values were 4.10 and 4.05, respectively (US EPA, 2019). Since the constituent meets the structural fragment molecular descriptor domain criteria as defined in the KOCWIN v 2.01 user guide of EPI Suite, the Koc predictions were considered to be moderately 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 can be considered to be reliable with high to 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 isoC18 MIPA in order to support the modelling results obtained with EPISuite across all MIPA-FAA substances.