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EC number: 931-596-9 | CAS number: 1335203-30-9
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Adsorption / desorption
Administrative data
Link to relevant study record(s)
- 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 Kowbased approaches of the KOCWIN v 2.01 program (EPISuite v 4.11). Since the test substance is anUVCB, 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:
- 2 935.65 L/kg
- Remarks on result:
- other: MCI Based method (Log Koc: 3.47)
- Key result
- Phase system:
- other: Estimated
- Value:
- 2 538.88 L/kg
- Remarks on result:
- other: Kow based method (Log Koc= 3.40)
- 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 2935.65 L/kg (log Koc= 3.47). With the MCI method, the Koc was 2538.88 L/kg (log koc= 3.4) Log Kow method.
- Executive summary:
The soil adsorption and desorption potential (Koc) of the test substance, C8-18 and C18-unsatd. 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 1.32E+04 L/kg and from 7.6 to 1.39E+04 L/kg, respectively. The corresponding log Koc values ranged from 1 to 4.12 and from 0.88 to 4.14 (US EPA, 2019). Since all constituents meet the MW and 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. 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 2935.65 L/kg (log Koc= 3.47) and 2538.88 L/kg (log Koc= 3.4), 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 the KOCWIN model of EPI Suite can be considered to be reliable with high to moderate confidence.
Reference
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) | Koc x Xi | MCI |
C6 | 3.75 | 0.050896 | 1 | 10 | 0.50896 | MW (ID), Structural fragment (ID) |
C8 | 3.75 | 0.043804287 | 1.515343893 | 32.76 | 1.435028433 | MW (ID), Structural fragment (ID) |
C10 | 5.5 | 0.056386712 | 2.036628895 | 108.8 | 6.13487424 | MW (ID), Structural fragment (ID) |
C12 | 50 | 0.456749849 | 2.557867962 | 361.3 | 165.0237205 | MW (ID), Structural fragment (ID) |
C14 | 17.5 | 0.144154521 | 3.079181246 | 1200 | 172.9854254 | MW (ID), Structural fragment (ID) |
C16 | 10 | 0.075001784 | 3.600537294 | 3986 | 298.9571097 | MW (ID), Structural fragment (ID) |
C18 | 8 | 0.055074206 | 4.121887985 | 1.32E+04 | 729.1824913 | MW (ID), Structural fragment (ID) |
C18' | 12 | 0.083100306 | 4.121887985 | 1.32E+04 | 1100.248058 | MW (ID), Structural fragment (ID) |
C18'' | 5 | 0.034832335 | 4.121887985 | 1.32E+04 | 461.1801129 | MW (ID), Structural fragment (ID) |
|
|
|
| Koc= | 2935.6558 |
|
|
|
|
| Log Koc= | 3.47 |
|
* 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) | Koc x Xi | Log Kow |
C6 | 3.75 | 0.050896 | 0.880813592 | 7.6 | 0.3868096 | MW (ID), log Kow (ID) Structural fragment (ID) |
C8 | 3.75 | 0.043804287 | 1.422917981 | 26.48 | 1.159937513 | MW (ID), log Kow (ID) Structural fragment (ID) |
C10 | 5.5 | 0.056386712 | 1.970486349 | 93.43 | 5.26821048 | MW (ID), log Kow (ID) Structural fragment (ID) |
C12 | 50 | 0.456749849 | 2.512550993 | 325.5 | 148.6720759 | MW (ID), log Kow (ID) Structural fragment (ID) |
C14 | 17.5 | 0.144154521 | 3.054613055 | 1134 | 163.471227 | MW (ID), log Kow (ID) Structural fragment (ID) |
C16 | 10 | 0.075001784 | 3.59670703 | 3951 | 296.3320472 | MW (ID), log Kow (ID) Structural fragment (ID) |
C18 | 8 | 0.055074206 | 4.144262774 | 1.39E+04 | 767.7344357 | MW (ID), log Kow (ID) Structural fragment (ID) |
C18' | 12 | 0.083100306 | 4.022428371 | 1.05E+04 | 875.0462274 | MW (ID), log Kow (ID) Structural fragment (ID) |
C18'' | 5 | 0.034832335 | 3.906442794 | 8062 | 280.8182832 | MW (ID), log Kow (ID) Structural fragment (ID) |
|
|
|
| Koc= | 2538.8893 |
|
|
|
|
| Log Koc= | 3.40 |
|
* Glycerol or MIPA residues have not been considered for QSAR predictions
KOC prediction results
SMILES : O=C(NCC(O)C)CCCCC
CHEM : C6
MOL FOR: C9 H19 N1 O2
MOL WT : 173.26
--------------------------- KOCWIN v2.01 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 5.664
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 3.5524
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 .................................. : 0.9940
Over Correction Adjustment to Lower Limit Log Koc ... : 1.0000
Estimated Koc: 10 L/kg <===========
Koc Estimate from Log Kow:
-------------------------
Log Kow (Kowwin estimate) ......................... : 0.71
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 1.3178
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 .................................. : 0.8808
Estimated Koc: 7.6 L/kg <===========
SMILES : O=C(NCC(O)C)CCCCCCC
CHEM : C8
MOL FOR: C11 H23 N1 O2
MOL WT : 201.31
--------------------------- KOCWIN v2.01 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 6.664
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 4.0737
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 .................................. : 1.5153
Estimated Koc: 32.76 L/kg <===========
Koc Estimate from Log Kow:
-------------------------
Log Kow (Kowwin estimate) ......................... : 1.69
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 1.8599
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 .................................. : 1.4229
Estimated Koc: 26.48 L/kg <===========
SMILES : O=C(NCC(O)C)CCCCCCCCC
CHEM : C10
MOL FOR: C13 H27 N1 O2
MOL WT : 229.37
--------------------------- KOCWIN v2.01 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 7.664
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 4.5950
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 .................................. : 2.0366
Estimated Koc: 108.8 L/kg <===========
Koc Estimate from Log Kow:
-------------------------
Log Kow (Kowwin estimate) ......................... : 2.68
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 2.4075
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 .................................. : 1.9705
Estimated Koc: 93.43 L/kg <===========
SMILES : O=C(NCC(O)C)CCCCCCCCCCC
CHEM : C12
MOL FOR: C15 H31 N1 O2
MOL WT : 257.42
--------------------------- KOCWIN v2.01 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 8.664
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 5.1163
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 .................................. : 2.5579
Estimated Koc: 361.3 L/kg <===========
Koc Estimate from Log Kow:
-------------------------
Log Kow (Kowwin estimate) ......................... : 3.66
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 2.9496
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 .................................. : 2.5125
Estimated Koc: 325.5 L/kg <===========
SMILES : O=C(NCC(O)C)CCCCCCCCCCCCC
CHEM : C14
MOL FOR: C17 H35 N1 O2
MOL WT : 285.47
--------------------------- KOCWIN v2.01 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 9.664
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 5.6376
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 .................................. : 3.0792
Estimated Koc: 1200 L/kg <===========
Koc Estimate from Log Kow:
-------------------------
Log Kow (Kowwin estimate) ......................... : 4.64
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 3.4916
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 .................................. : 3.0546
Estimated Koc: 1134 L/kg <===========
SMILES : O=C(NCC(O)C)CCCCCCCCCCCCCCC
CHEM : C16
MOL FOR: C19 H39 N1 O2
MOL WT : 313.53
--------------------------- KOCWIN v2.01 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 10.664
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 6.1589
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 .................................. : 3.6005
Estimated Koc: 3986 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
1 Nitrogen to Carbon (aliphatic) (-N-C).. : -0.0218
1 Aliphatic Alcohol (-C-OH) ........... : -0.4114
Corrected Log Koc .................................. : 3.5967
Estimated Koc: 3951 L/kg <===========
SMILES : O=C(NCC(O)C)CCCCCCCCCCCCCCCCC
CHEM : C18
MOL FOR: C21 H43 N1 O2
MOL WT : 341.58
--------------------------- KOCWIN v2.01 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 11.664
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 6.6802
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 .................................. : 4.1218
Estimated Koc: 1.324e+004 L/kg <===========
Koc Estimate from Log Kow:
-------------------------
Log Kow (Kowwin estimate) ......................... : 6.61
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 4.5813
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 .................................. : 4.1443
Estimated Koc: 1.394e+004 L/kg <===========
SMILES : CCCCCCCCC=CCCCCCCCC(=O)NCC(O)C
CHEM : C18'
MOL FOR: C21 H41 N1 O2
MOL WT : 339.57
--------------------------- KOCWIN v2.01 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 11.664
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 6.6802
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 .................................. : 4.1218
Estimated Koc: 1.324e+004 L/kg <===========
Koc Estimate from Log Kow:
-------------------------
Log Kow (Kowwin estimate) ......................... : 6.39
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 4.4596
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 .................................. : 4.0226
Estimated Koc: 1.053e+004 L/kg <===========
SMILES : CCCCCC=CCC=CCCCCCCCC(=O)NCC(O)C
CHEM : C18''
MOL FOR: C21 H39 N1 O2
MOL WT : 337.55
--------------------------- KOCWIN v2.01 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 11.664
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 6.6802
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 .................................. : 4.1218
Estimated Koc: 1.324e+004 L/kg <===========
Koc Estimate from Log Kow:
-------------------------
Log Kow (Kowwin estimate) ......................... : 6.18
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 4.3434
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 .................................. : 3.9064
Estimated Koc: 8062 L/kg <===========
Description of key information
Key value for chemical safety assessment
- Koc at 20 °C:
- 2 737
Additional information
The soil adsorption and desorption potential (Koc) of the test substance, C8-18 and C18-unsatd. 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 1.32E+04 L/kg and from 7.6 to 1.39E+04 L/kg, respectively. The corresponding log Koc values ranged from 1 to 4.12 and from 0.88 to 4.14 (US EPA, 2019). Since all constituents meet the MW and 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. 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 2935.65 L/kg (log Koc= 3.47) and 2538.88 L/kg (log Koc= 3.4), 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 the KOCWIN model of EPI Suite can be considered to be reliable with high to moderate confidence.
An average value of 2737 L/kg is considered for risk assessment purposes.
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 FAA category member isoC18 MIPA in order to support the modelling results obtained with EPISuite across all MIPA-FAA substances.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.

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