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Adsorption / desorption

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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:
1 496.72 L/kg
Remarks on result:
other: MCI based method (log Koc:2.63 to 3.68)
Key result
Phase system:
other: Estimated
Value:
1 441.41 L/kg
Remarks on result:
other: Kow based method (log Koc:2.63 to 3.68)

Predicted value (model result):

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

C16

10

1.12E-01

2.639586087

436.1

49.05295635

MW (ID), Structural fragment (OD) - 1 out of 3 fragments (Aliphatic Alcohol (-C-OH))

C18

5

0.051993813

3.160768562

1448

75.28704074

MW (ID), Structural fragment (OD) - 1 out of 3 fragments (Aliphatic Alcohol (-C-OH))

C18'

32.5

0.339806907

3.160768562

1448

492.0404011

MW (ID), Structural fragment (OD) - 1 out of 3 fragments (Aliphatic Alcohol (-C-OH))

C18''

32.5

0.341665038

3.160768562

1448

494.7309752

MW (ID), Structural fragment (OD) - 1 out of 3 fragments (Aliphatic Alcohol (-C-OH))

C18'''

10

0.105708615

3.160768562

1448

153.0660751

MW (ID), Structural fragment (OD) - 1 out of 3 fragments (Aliphatic Alcohol (-C-OH))

C20

5

0.048344645

3.682145076

4810

232.5377413

MW (ID), Structural fragment (OD) - 1 out of 3 fragments (Aliphatic Alcohol (-C-OH))

 

 

 

 

Koc=

1496.72

 

 

 

 

 

Log Koc=

3.175139166

 

* 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

C16

10

1.12E-01

2.737510691

546.4

61.45960869

MW (ID), log Kow (ID)

Structural fragment (OD) - 1 out of 3 fragments (Aliphatic Alcohol (-C-OH))

C18

5

0.051993813

3.279666944

1904

98.99621931

MW (ID), log Kow (ID)

Structural fragment (OD) - 1 out of 3 fragments (Aliphatic Alcohol (-C-OH))

C18'

32.5

0.339806907

3.163459552

1457

495.0986633

MW (ID), log Kow (ID)

Structural fragment (OD) - 1 out of 3 fragments (Aliphatic Alcohol (-C-OH))

C18''

32.5

0.341665038

3.041787319

1101

376.1732069

MW (ID), log Kow (ID)

Structural fragment (OD) - 1 out of 3 fragments (Aliphatic Alcohol (-C-OH))

C18'''

10

0.105708615

2.92556991

842.5

89.05950848

MW (ID), log Kow (ID)

Structural fragment (OD) - 1 out of 3 fragments (Aliphatic Alcohol (-C-OH))

C20

5

0.048344645

3.821644518

6632

320.621684

MW (ID), log Kow (ID)

Structural fragment (OD) - 1 out of 3 fragments (Aliphatic Alcohol (-C-OH))

 

 

 

 

Koc=

1441.41

 

 

 

 

 

Log Koc=

3.158787196

 

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

Koc prediction results:

SMILES : CCCCCCCCCCCCCCCC(=O)N(CCO)CCO

CHEM  : C16

MOL FOR: C20 H41 N1 O3

MOL WT : 343.55

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

 

 Koc Estimate from MCI:

 ---------------------

        First Order Molecular Connectivity Index ........... : 11.757

        Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 6.7286

        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 .................................. : 2.6396

 

                        Estimated Koc: 436.1 L/kg  <===========

 

 Koc Estimate from Log Kow:

 -------------------------

        Log Kow (Kowwin estimate) ......................... : 4.85

        Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 3.6078

        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 .................................. : 2.7375

 

                        Estimated Koc: 546.4 L/kg  <===========

 

SMILES : CCCCCCCCCCCCCCCCCC(=O)N(CCO)CCO

CHEM  : C18

MOL FOR: C22 H45 N1 O3

MOL WT : 371.61

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

 

 Koc Estimate from MCI:

 ---------------------

        First Order Molecular Connectivity Index ........... : 12.757

        Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 7.2499

        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 .................................. : 3.1609

 

                        Estimated Koc: 1448 L/kg  <===========

 

 Koc Estimate from Log Kow:

 -------------------------

        Log Kow (Kowwin estimate) ......................... : 5.83

        Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 4.1498

        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 .................................. : 3.2796

 

                        Estimated Koc: 1904 L/kg  <===========

 

SMILES : CCCCCCCCC=CCCCCCCCC(=O)N(CCO)CCO

CHEM  : C18'

MOL FOR: C22 H43 N1 O3

MOL WT : 369.59

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

 

 Koc Estimate from MCI:

 ---------------------

        First Order Molecular Connectivity Index ........... : 12.757

        Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 7.2499

        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 .................................. : 3.1609

 

                        Estimated Koc: 1448 L/kg  <===========

 

 Koc Estimate from Log Kow:

 -------------------------

        Log Kow (Kowwin estimate) ......................... : 5.62

        Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 4.0337

        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 .................................. : 3.1634

 

                        Estimated Koc: 1457 L/kg  <===========

 

SMILES : CCCCCC=CCC=CCCCCCCCC(=O)N(CCO)CCO

CHEM  : C18''

MOL FOR: C22 H41 N1 O3

MOL WT : 367.58

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

 

 Koc Estimate from MCI:

 ---------------------

        First Order Molecular Connectivity Index ........... : 12.757

        Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 7.2499

        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 .................................. : 3.1609

 

                        Estimated Koc: 1448 L/kg  <===========

 

 Koc Estimate from Log Kow:

 -------------------------

        Log Kow (Kowwin estimate) ......................... : 5.40

        Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 3.9120

        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 .................................. : 3.0418

 

                        Estimated Koc: 1101 L/kg  <===========

 

SMILES : CCC=CCC=CCC=CCCCCCCCC(=O)N(CCO)CCO

CHEM  : C18'''

MOL FOR: C22 H39 N1 O3

MOL WT : 365.56

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

 

 Koc Estimate from MCI:

 ---------------------

        First Order Molecular Connectivity Index ........... : 12.757

        Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 7.2499

        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 .................................. : 3.1609

 

                        Estimated Koc: 1448 L/kg  <===========

 

 Koc Estimate from Log Kow:

 -------------------------

        Log Kow (Kowwin estimate) ......................... : 5.19

        Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 3.7958

        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 .................................. : 2.9256

 

                        Estimated Koc: 842.5 L/kg  <===========

 

SMILES : CCCCCCCCCCCCCCCCCCCC(=O)N(CCO)CCO

CHEM  : C20

MOL FOR: C24 H49 N1 O3

MOL WT : 399.66

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

 

 Koc Estimate from MCI:

 ---------------------

        First Order Molecular Connectivity Index ........... : 13.757

        Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 7.7712

        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 .................................. : 3.6822

 

                        Estimated Koc: 4810 L/kg  <===========

 

 Koc Estimate from Log Kow:

 -------------------------

        Log Kow (Kowwin estimate) ......................... : 6.81

        Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 4.6919

        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 .................................. : 3.8217

 

                        Estimated Koc: 6632 L/kg  <===========

Validity criteria fulfilled:
not applicable
Conclusions:
The Koc of test substance was estimated, using the KOCWIN v 2.01 program (EPISuite v 4.11), to be 1496.72 L/kg (log Koc=3.17) with the MCI method and 1441.41 L/kg (log koc=3.17) with the Log Kow method.
Executive summary:

The soil adsorption and desorption potential (Koc) of the test substance, C16-18 and C18-unsatd. DEA,was estimated using the Molecular Connectivity Index (MCI) and the Log Kow programs of KOCWIN v 2.01 (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 436.1 to 4810 L/kg and 546.4 to 6632 L/kg respectively. The corresponding log Koc values ranged from 2.63 to 3.68 and 2.73 to 3.82 (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 1496.72 L/kg (log Koc=3.17) and 1441.41 L/kg (log koc=3.17), 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. 

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 with acceptable restrictions
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

Description of key information

The soil adsorption and desorption potential (Koc) of the test substance, C16-18 and C18-unsatd. DEA,was estimated using the Molecular Connectivity Index (MCI) and the Log Kow programs of KOCWIN v 2.01 (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 436.1 to 4810 L/kg and 546.4 to 6632 L/kg respectively. The corresponding log Koc values ranged from 2.63 to 3.68 and 2.73 to 3.82 (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 1496.72 L/kg (log Koc=3.17) and 1441.41 L/kg (log koc=3.17), 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 of 1469 was retained for risk assessment purposes.

Key value for chemical safety assessment

Koc at 20 °C:
1 469

Additional information

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.