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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:
Data estimated by KOCWIN v2.00 (EPIWEB v 4.1) which uses a valid estimation method; the test substance was found to fall in the applicability domain of this method and results are adequate for the purpose of classification and labeling and/or risk assessment.
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:
Initially, using the MCI (Molecular Connectivity Index) approach of the KOCWIN v 2.00 program, Koc values were calculated for the individual components. The Koc for the test substance was finally calculated on a weighted-average basis using the mole fractions of the individual components.
Computational methods:
Initially, using the MCI (Molecular Connectivity Index) approach of KOCWIN v2.00 program, the values of the Koc were calculated for the individual components. The value of the Koc for ‘amides, C18(unsatd.), N,N-bis(hydroxyethyl)’ was finally calculated on a weighted-average basis using the mole fractions of all the individual components.
Key result
Type:
Koc
Value:
1 717.21 L/kg
Key result
Type:
log Koc
Value:
3.17 dimensionless

Table 1: Calculation Details

Alkyl chain

Mass fraction (mi)

Molecular weight (Mi, g/mol)

mi/Mi

Mole fraction Xi = (mi/Mi)/Σ(mi/Mi)

Estimated Koc (L/kg)
(Estimate from MCI; KOCWIN v2.00)

Estimated log Koc (Estimate from MCI; KOCWIN v2.00)

Koc of mole fraction (Koc x Xi)

log Koc of mole fraction (log Koc x Xi)

C16

0.04

343.55

0.000116431

4.29E-02

436.1

2.6396

18.73

1.13E-01

C18

0.02

371.61

5.38199E-05

1.98E-02

1448

3.1609

28.74

6.27E-02

C18'

0.40

369.59

0.00108228

3.99E-01

1448

3.1609

577.99

1.26E+00

C18’'

0.38

367.58

0.001033789

3.81E-01

1448

3.1609

552.09

1.21E+00

C18’’'

0.12

365.56

0.000328263

1.21E-01

1448

3.1609

175.31

3.83E-01

C20

0.02

399.66

5.00425E-05

1.85E-02

4810

3.6822

88.78

6.80E-02

C22

0.02

427.72

4.67596E-05

1.72E-02

1.60E+04

4.2035

275.59

7.25E-02

 

∑1.00

 

∑0.002711386

∑1.00E+00

 

 

∑1717.21

∑3.17

RESULT DETAILS:

 

1. C16:N,N-bis(hydroxyethyl)hexadecanamide

SMILES : O=C(N(CCO)CCO)CCCCCCCCCCCCCCC

MOL FOR: C20 H41 N1 O3

MOL WT : 343.55

--------------------------- KOCWIN v2.00 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  <===========

 

2. C18:N,N-bis(hydroxyethyl)octadecanamide

SMILES : O=C(N(CCO)CCO)CCCCCCCCCCCCCCCCC

MOL FOR: C22 H45 N1 O3

MOL WT : 371.61

--------------------------- KOCWIN v2.00 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  <===========

 

3. C18’:N,N-bis(hydroxyethyl) 9-octadecenamide

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

MOL FOR: C22 H43 N1 O3

MOL WT : 369.59

--------------------------- KOCWIN v2.00 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  <===========

4.C18’’:N,N-bis(hydroxyethyl) 3,9-octadecenamide

SMILES : O=C(N(CCO)CCO)CC=CCCCCC=CCCCCCCCC

MOL FOR: C22 H41 N1 O3

MOL WT : 367.58

--------------------------- KOCWIN v2.00 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  <===========

 

5. C18’’’:N,N-bis(hydroxyethyl) 3,9,11 -octadecenamide

SMILES : O=C(N(CCO)CCO)CC=CCCCCC=CC=CCCCCCC

MOL FOR: C22 H39 N1 O3

MOL WT : 365.56

--------------------------- KOCWIN v2.00 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  <===========

 

6. C20:N,N-bis(hydroxyethyl)eicosanamide

SMILES : O=C(N(CCO)CCO)CCCCCCCCCCCCCCCCCCC

MOL FOR: C24 H49 N1 O3

MOL WT : 399.66

--------------------------- KOCWIN v2.00 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  <===========

7. C22:N,N-bis(hydroxyethyl)docosanamide

SMILES : O=C(N(CCO)CCO)CCCCCCCCCCCCCCCCCCCCC

MOL FOR: C26 H53 N1 O3

MOL WT : 427.72

--------------------------- KOCWIN v2.00 Results ---------------------------

 

 Koc Estimate from MCI:

 ---------------------

        First Order Molecular Connectivity Index ........... : 14.757

        Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 8.2925

        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 .................................. : 4.2035

 

                        Estimated Koc: 1.598e+004 L/kg  <===========

Validity criteria fulfilled:
not applicable
Conclusions:
The estimated Koc for was 1717.21 L/kg and the log Koc was 3.17.
Executive summary:

The Koc was estimated using the Molecular Connectivity Index (MCI) approach of the KOCWIN v 2.00 program of EPIWEB v 4.1. Koc values were calculated for the individual components and an overall value was determined on a weighted-average basis using the mole fractions of the components. The estimated Koc was 1717.21 L/kg and the log Koc was 3.17 (US EPA, 2012).

Description of key information

Key value for chemical safety assessment

Koc at 20 °C:
1 717.21

Additional information

The Koc was estimated using the Molecular Connectivity Index (MCI) approach of the KOCWIN v 2.00 program of EPIWEB v 4.1. Koc values were calculated for the individual components and an overall value was determined on a weighted-average basis using the mole fractions of the components. The estimated Koc was 1717.21 L/kg and the log Koc was 3.17 (US EPA, 2012).

[LogKoc: 3.17]