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Endpoint:
adsorption / desorption: screening
Type of information:
experimental study
Adequacy of study:
supporting study
Study period:
2022
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Read across study
Qualifier:
according to guideline
Guideline:
OECD Guideline 106 (Adsorption - Desorption Using a Batch Equilibrium Method)
GLP compliance:
yes (incl. QA statement)
Type of method:
batch equilibrium method
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.
GLP compliance:
no
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:
ca. 1 582.11 L/kg
Remarks on result:
other: MCI based method (Log Koc: 3.20)
Key result
Phase system:
other: Estimated
Value:
ca. 1 277.47 L/kg
Remarks on result:
other: Kow based method (Log Koc: 3.11)

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)

Koc (L/kg)
MCI

Koc x Xi
(MCI)

Domain evaluation

C6

2.5

0.034684

10.00

0.35

MW (ID),

Structural fragment (ID)

C8

6

0.070774

21.37

1.51

MW (ID),

Structural fragment (ID)

C10

6

0.061552

70.98

4.37

MW (ID),

Structural fragment (ID)

C12

52.5

0.476511

235.70

112.31

MW (ID),

Structural fragment (ID)

C14

19

0.154625

782.90

121.06

MW (ID),

Structural fragment (ID)

C16

9

0.066384

2600.00

172.60

MW (ID),

Structural fragment (ID)

C18

8

0.053953

8636.00

465.94

MW (ID),

Structural fragment (ID)

C18'

10

0.067860

8636.00

586.04

MW (ID),

Structural fragment (ID)

C18''

2

0.013657

8636.00

117.94

MW (ID),

Structural fragment (ID)

 

 

 

Koc=

1582.11

 

 

 

 

Log Koc=

3.20

 

* Glycerol or MEA 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)

Koc (L/kg)
Log Kow

Koc x Xi
(Log Kow)

Domain evaluation

C6

2.5

0.034684

4.45

0.15

MW (ID), log Kow (ID)

Structural fragment (ID)

C8

6

0.070774

15.71

1.11

MW (ID), log Kow (ID)

Structural fragment (ID)

C10

6

0.061552

54.72

3.37

MW (ID), log Kow (ID)

Structural fragment (ID)

C12

52.5

0.476511

190.60

90.82

MW (ID), log Kow (ID)

Structural fragment (ID)

C14

19

0.154625

664.20

102.70

MW (ID), log Kow (ID)

Structural fragment (ID)

C16

9

0.066384

2344.00

155.60

MW (ID), log Kow (ID)

Structural fragment (ID)

C18

8

0.053953

8165.00

440.53

MW (ID), log Kow (ID)

Structural fragment (ID)

C18'

10

0.067860

6170.00

418.69

MW (ID), log Kow (ID)

Structural fragment (ID)

C18''

2

0.013657

4722.00

64.49

MW (ID), log Kow (ID)

Structural fragment (ID)

 

 

 

Koc=

1277.47

 

 

 

 

Log Koc=

3.11

 

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

Koc prediction results

SMILES : CCCCCC(=O)NCCO

CHEM   :

MOL FOR: C8 H17 N1 O2

MOL WT : 159.23

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

 Koc Estimate from MCI:

 ---------------------

        First Order Molecular Connectivity Index  ........... :  5.308

        Non-Corrected Log Koc (0.5213 MCI + 0.60)  .......... :  3.3669

        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  .................................. :  0.8085

        Over Correction Adjustment to Lower Limit Log Koc ... :  1.0000

                        Estimated Koc:  10  L/kg   <===========

 Koc Estimate from Log Kow:

 -------------------------

        Log Kow  (Kowwin estimate)  ......................... :  0.29

        Non-Corrected Log Koc (0.55313 logKow + 0.9251)  .... :  1.0855

        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  .................................. :  0.6485

                        Estimated Koc:  4.451  L/kg   <===========

SMILES : CCCCCCCC(=O)NCCO

CHEM  : C8

MOL FOR: C10 H21 N1 O2

MOL WT : 187.28

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

 

 Koc Estimate from MCI:

 ---------------------

        First Order Molecular Connectivity Index ........... : 6.308

        Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 3.8882

        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 .................................. : 1.3298

 

                        Estimated Koc: 21.37 L/kg  <===========

 

 Koc Estimate from Log Kow:

 -------------------------

        Log Kow (Kowwin estimate) ......................... : 1.28

        Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 1.6331

        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 .................................. : 1.1961

 

                        Estimated Koc: 15.71 L/kg  <===========

 

 

SMILES : CCCCCCCCCC(=O)NCCO

CHEM  : C10

MOL FOR: C12 H25 N1 O2

MOL WT : 215.34

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

 

 Koc Estimate from MCI:

 ---------------------

        First Order Molecular Connectivity Index ........... : 7.308

        Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 4.4095

        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 .................................. : 1.8511

 

                        Estimated Koc: 70.98 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

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

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

        Corrected Log Koc .................................. : 1.7382

 

                        Estimated Koc: 54.72 L/kg  <===========

 

 

SMILES : CCCCCCCCCCCC(=O)NCCO

CHEM  : C12

MOL FOR: C14 H29 N1 O2

MOL WT : 243.39

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

 

 Koc Estimate from MCI:

 ---------------------

        First Order Molecular Connectivity Index ........... : 8.308

        Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 4.9308

        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 .................................. : 2.3724

 

                        Estimated Koc: 235.7 L/kg  <===========

 

 Koc Estimate from Log Kow:

 -------------------------

        Log Kow (Kowwin estimate) ......................... : 3.24

        Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 2.7172

        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 .................................. : 2.2802

 

                        Estimated Koc: 190.6 L/kg  <===========

 

 

SMILES : CCCCCCCCCCCCCC(=O)NCCO

CHEM  : C14

MOL FOR: C16 H33 N1 O2

MOL WT : 271.45

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

 

 Koc Estimate from MCI:

 ---------------------

        First Order Molecular Connectivity Index ........... : 9.308

        Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 5.4521

        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 .................................. : 2.8937

 

                        Estimated Koc: 782.9 L/kg  <===========

 

 Koc Estimate from Log Kow:

 -------------------------

        Log Kow (Kowwin estimate) ......................... : 4.22

        Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 3.2593

        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 .................................. : 2.8223

 

                        Estimated Koc: 664.2 L/kg  <===========

 

 

SMILES : CCCCCCCCCCCCCCCC(=O)NCCO

CHEM  : C16

MOL FOR: C18 H37 N1 O2

MOL WT : 299.50

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

 

 Koc Estimate from MCI:

 ---------------------

        First Order Molecular Connectivity Index ........... : 10.308

        Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 5.9734

        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 .................................. : 3.4150

 

                        Estimated Koc: 2600 L/kg  <===========

 

 Koc Estimate from Log Kow:

 -------------------------

        Log Kow (Kowwin estimate) ......................... : 5.21

        Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 3.8069

        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 .................................. : 3.3699

 

                        Estimated Koc: 2344 L/kg  <===========

 

 

SMILES : CCCCCCCCCCCCCCCCCC(=O)NCCO

CHEM  : C18

MOL FOR: C20 H41 N1 O2

MOL WT : 327.56

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

 

 Koc Estimate from MCI:

 ---------------------

        First Order Molecular Connectivity Index ........... : 11.308

        Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 6.4947

        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 .................................. : 3.9363

 

                        Estimated Koc: 8636 L/kg  <===========

 

 Koc Estimate from Log Kow:

 -------------------------

        Log Kow (Kowwin estimate) ......................... : 6.19

        Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 4.3490

        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 .................................. : 3.9120

 

                        Estimated Koc: 8165 L/kg  <===========

 

 

SMILES : CCCCCCCCC=CCCCCCCCC(=O)NCCO

CHEM  : C18'

MOL FOR: C20 H39 N1 O2

MOL WT : 325.54

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

 

 Koc Estimate from MCI:

 ---------------------

        First Order Molecular Connectivity Index ........... : 11.308

        Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 6.4947

        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 .................................. : 3.9363

 

                        Estimated Koc: 8636 L/kg  <===========

 

 Koc Estimate from Log Kow:

 -------------------------

        Log Kow (Kowwin estimate) ......................... : 5.97

        Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 4.2273

        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 .................................. : 3.7903

 

                        Estimated Koc: 6170 L/kg  <===========

 

 

SMILES : CCCCCC=CCC=CCCCCCCCC(=O)NCCO

CHEM  : C18''

MOL FOR: C20 H37 N1 O2

MOL WT : 323.52

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

 

 Koc Estimate from MCI:

 ---------------------

        First Order Molecular Connectivity Index ........... : 11.308

        Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 6.4947

        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 .................................. : 3.9363

 

                        Estimated Koc: 8636 L/kg  <===========

 

 Koc Estimate from Log Kow:

 -------------------------

        Log Kow (Kowwin estimate) ......................... : 5.76

        Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 4.1111

        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 .................................. : 3.6741

 

                        Estimated Koc: 4722 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 1582.11L/kg (log Koc=3.20) with the MCI method and 1277.47 L/kg (log koc= 3.11) with the Log Kow method.
Executive summary:

The soil adsorption and desorption potential (Koc) of the test substance, C8-18 and C18-unsatd. MEA was estimated using Molecular Connectivity Index (MCI) and Log Kow methods 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 10 to 8636 L/kg and 4.45 to 8165 L/kg, respectively. The corresponding log Koc values ranged from 1 to 3.93 and 0.69 to 3.91 (US EPA, 2019). 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 prediction. The weighted average Koc values were calculated as 1582.11 L/kg (log Koc = 3.20) and 1277.47 L/kg (log Koc = 3.11), using the MCI and log Kow methods, respectively. Based on the above information, the test substance is expected to have a negligible to moderate adsorption potential to soil and sediment (US EPA, 2012). This indicates a negligible to moderate adsorption potential (US EPA, 2012). Overall, the KOC predictions for the test substance using the KOCWIN model of EPI Suite TM can be considered to be reliable with moderate confidence 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 (US EPA, 2019).

Description of key information

Key value for chemical safety assessment

Koc at 20 °C:
1 582.11

Additional information

The soil adsorption and desorption potential (Koc) of the test substance, C8-18 and C18-unsatd. MEA was estimated using Molecular Connectivity Index (MCI) and Log Kow methods 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 10 to 8636 L/kg and 4.45 to 8165 L/kg, respectively. The corresponding log Koc values ranged from 1 to 3.93 and 0.69 to 3.91 (US EPA, 2019). 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 prediction. The weighted average Koc values were calculated as 1582.11 L/kg (log Koc = 3.20) and 1277.47 L/kg (log Koc = 3.11), using the MCI and log Kow methods, respectively. Based on the above information, the test substance is expected to have a negligible to moderate adsorption potential to soil and sediment (US EPA, 2012). This indicates a negligible to moderate adsorption potential (US EPA, 2012). Overall, the KOC predictions for the test substance using the KOCWIN model of EPI Suite TM can be considered to be reliable with moderate confidence 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 (US EPA, 2019).

The weighted average MCI estimate (Koc = 1582.11 L/kg; log Koc = 3.20) was retained for risk assessment purposes as this method is more appropriate for surface active substances.

Supporting testing according to OECD Guideline 106 is currently ongoing with a monoconstituent substance, C12 MEA, to confirm the values established using modelling.