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REACH

Reaction mass of N-(2-hydroxypropyl)decan-1-amide and N-(2-hydroxypropyl)octanamide

EC number: 915-384-3 | CAS number: -

Life Cycle description
Uses advised against

Environmental fate & pathways

Adsorption / desorption

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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.
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
Remarks:: weighted average
Value:: ca. 72.64 L/kg
Remarks on result:: other: MCI based method (Log Koc= 1.86)
: Key result
Phase system:: other: Estimated
Remarks:: weighted average
Value:: ca. 62.02 L/kg
Remarks on result:: other: Kow based method (Log Koc= 1.79)
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 72.64 L/kg (log Koc= 1.86) with MCI method and 62.02 L/kg (log Koc= 1.79) Log Kow method.
Executive summary:: The soil adsorption and desorption potential (Koc) of the test substance, C8-10 MIPA, was estimated using Molecular Connectivity Index (MCI) and Log Kow of the KOCWIN v 2.01 program (EPI Suite 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 10 to 361.3 L/kg and 7.6 to 325.5 L/kg respectively. The corresponding log Koc values ranged from 1 to 2.55 and 0.88 to 2.51 (US EPA, 2019). This indicates a negligible to moderate adsorption potential (US EPA, 2012). Since 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 moderately 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 72.64 L/kg (log Koc= 1.86) and 62.02 L/kg (log Koc= 1.79), 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 high to moderate confidence.

Description of key information

Key value for chemical safety assessment

Koc at 20 °C:: 72.64

Additional information

The soil adsorption and desorption potential (Koc) of the test substance, C8-10 MIPA, was estimated using Molecular Connectivity Index (MCI) and Log Kow of the KOCWIN v 2.01 program (EPI Suite 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 10 to 361.3 L/kg and 7.6 to 325.5 L/kg respectively. The corresponding log Koc values ranged from 1 to 2.55 and 0.88 to 2.51 (US EPA, 2019). This indicates a negligible to moderate adsorption potential (US EPA, 2012). Since 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 moderately 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 72.64 L/kg (log Koc = 1.86) and 62.02 L/kg (log Koc = 1.79), 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 high to moderate confidence.

The weighted average MCI estimate (Koc = 72.64 L/kg; log Koc = 1.86) was retained for risk assessment purposes as this method is more appropriate for surface active substances.

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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
C6	5	0.055745358	1	10	0.557453578	MW (ID), Structural fragment (ID)
C8	55	0.527757427	1.515343893	32.76	17.2893333	MW (ID), Structural fragment (ID)
C10	45	0.378977051	2.036628895	108.8	41.23270316	MW (ID), Structural fragment (ID)
C12	5	0.037520164	2.557867962	361.3	13.55603536	MW (ID), Structural fragment (ID)
				Koc=	72.64
				Log Koc=	1.86

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
C6	5	0.055745358	0.880813592	7.6	0.423664719	MW (ID), log Kow (ID) Structural fragment (ID)
C8	55	0.527757427	1.422917981	26.48	13.97501666	MW (ID), log Kow (ID) Structural fragment (ID)
C10	45	0.378977051	1.970486349	93.43	35.40782588	MW (ID), log Kow (ID) Structural fragment (ID)
C12	5	0.037520164	2.512550993	325.5	12.21281347	MW (ID), log Kow (ID) Structural fragment (ID)
				Koc=	62.02
				Log Koc=	1.79