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Environmental fate & pathways

Adsorption / desorption

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Reference
Endpoint:
adsorption / desorption, other
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:
The constituents of the test substance fall within the applicability domain of the selected (Q)SAR method.
Qualifier:
according to
Guideline:
other: REACH guidance on QSARs: Chapter R.6. QSARs and grouping of chemicals
Principles of method if other than guideline:
By using the MCI (Molecular Connectivity Index) approach of KOCWIN v2.00 program, the values of the Koc were calculated for the the test substance.
GLP compliance:
no
Type of method:
other: QSAR
Media:
other: QSAR
Computational methods:
Since the test substance is an UVCB with several constituents varying mainly in carbon chain lengths, the Koc values were estimated for the individual components using the MCI (Molecular Connectivity Index) approach of the KOCWIN v2.00 program followed by a determination of an overall weighted-average value using the mole fractions of all the individual components.

MCI based methodology:
PCKOCWIN (version 1) estimated Koc solely with a QSAR utilizing First Order Molecular Connectivity Index (MCI). This QSAR estimation methodology is described completely in a journal article (Meylan et al, 1992) and in a report prepared for the EPA (SRC, 1991). PCKOCWIN (version 2) utilizes the same methodology, but the QSAR has been re-regressed using a larger database of experimental Koc values that includes many new chemicals and structure types.

Reference:
Meylan, W., P.H. Howard and R.S. Boethling, "Molecular Topology/Fragment Contribution Method for Predicting Soil Sorption Coefficients", Environ. Sci. Technol. 26: 1560-7 (1992).
Doucette, W.J., Soil and sediment sorption coefficients, Handbook of Property Estimation Methods, Environmental and Health Sciences. R.S. Boethling & D. Mackay (Eds.), Boca Raton, FL: Lewis Publishers (ISBN 1-56670-456-1), 2000.
Key result
Phase system:
other: Estimated Koc
Type:
other: Estimated log Koc
Value:
1.74 dimensionless

Results:

Koc
SMILES : CCCCCC(=O)NCC(C)O        
CHEM  :         
MOL FOR: C9 H19 N1 O2      Domain evaluation MW (Training set)
MOL WT : 173.26     ID 665.02
--------------------------- KOCWIN v2.00 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):       Training set
                 1  N-CO-C (aliphatic carbon) ............ : -1.0277     ID 1
                 1  Nitrogen to Carbon (aliphatic) (-N-C).. : -0.2127     ID 5
                 1  Aliphatic Alcohol (-C-OH) ........... : -1.3179     ID 1
        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 : CCCCCCCC(=O)NCC(C)O        
CHEM  :         
MOL FOR: C11 H23 N1 O2      Domain evaluation MW (Training set)
MOL WT : 201.31     ID 665.02
--------------------------- KOCWIN v2.00 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):       Training set
                 1  N-CO-C (aliphatic carbon) ............ : -1.0277     ID 1
                 1  Nitrogen to Carbon (aliphatic) (-N-C).. : -0.2127     ID 5
                 1  Aliphatic Alcohol (-C-OH) ........... : -1.3179     ID 1
        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 : CCCCCCCCCC(=O)NCC(C)O        
CHEM  :         
MOL FOR: C13 H27 N1 O2      Domain evaluation MW (Training set)
MOL WT : 229.37     ID 665.02
--------------------------- KOCWIN v2.00 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):       Training set
                 1  N-CO-C (aliphatic carbon) ............ : -1.0277     ID 1
                 1  Nitrogen to Carbon (aliphatic) (-N-C).. : -0.2127     ID 5
                 1  Aliphatic Alcohol (-C-OH) ........... : -1.3179     ID 1
        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 : CO        
CHEM  :         
MOL FOR: C1 H4 O1      Domain evaluation MW (Training set)
MOL WT : 32.04     ID 665.02
         
-------------------------------------        
Experimental Database Structure Match:        
 Name    : METHANOL        
 CAS Num : 000067-56-1        
 Exp LogKoc: 0.44         
 Exp Ref : Schuurmann,G et al (2006)         
         
--------------------------- KOCWIN v2.00 Results ---------------------------        
         
 Koc Estimate from MCI:        
 ---------------------        
        First Order Molecular Connectivity Index ........... : 1.000        
        Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 1.1211        
        Fragment Correction(s):       Training set
                 1  Aliphatic Alcohol (-C-OH) ........... : -1.3179     ID 1
        Corrected Log Koc .................................. : -0.1968        
        Over Correction Adjustment to Lower Limit Log Koc ... : 0.0000        
         
                        Estimated Koc: 1 L/kg  <===========        
         
 Koc Estimate from Log Kow:        
 -------------------------        
        Log Kow (experimental DB) ......................... : -0.77        
        Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 0.4992        
        Fragment Correction(s):        
                 1  Aliphatic Alcohol (-C-OH) ........... : -0.4114        
        Corrected Log Koc .................................. : 0.0877        
         
                        Estimated Koc: 1.224 L/kg  <===========        
         
Validity criteria fulfilled:
not applicable
Conclusions:
Under the study conditions, the estimated Log Koc value of the test substance was 1.74.
Executive summary:

A study was conducted to determine the adsorption coefficient (i.e., Koc) of the test substance using the MCI (i.e., Molecular Connectivity Index) approach of the KOCWIN v2.00 program (EPI SUITE v 4.1). Under the study conditions, the estimated Log Koc value of the test substance was 1.74 (US EPA, 2014).

Description of key information

Key value for chemical safety assessment

Koc at 20 °C:
1.74

Additional information

A study was conducted to determine the adsorption coefficient (i.e., Koc) of the test substance using the MCI (i.e., Molecular Connectivity Index) approach of the KOCWIN v2.00 program (EPI SUITE v 4.1). Under the study conditions, the estimated Log Koc value of the test substance was 1.74 L/kg (US EPA, 2014).