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Adsorption / desorption

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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 (EPISUITE v 4.11). KOCWIN v2.00 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
GLP compliance:
no
Type of method:
other: computational method by KOCWIN v2.00
Computational methods:
The Koc and the log Koc of the substance was calculated using both the MCI and log Kow approaches of KOCWIN v2.00 program of the EPISuite software.
Key result
Type:
Koc
Value:
9 411 L/kg
Remarks on result:
other: QSAR prediction using MCI method
Key result
Type:
log Koc
Value:
3.97 dimensionless
Remarks on result:
other: QSAR prediction using MCI method

SMILES : CCCCCCCCCCCCCC(=O)NC(CCC(=O)O)C(=O)O([Na])

CHEM   : Sodium hydrogen N-(1-oxotetradecyl)-L-glutamate

MOL FOR: C19 H34 N1 O5 Na1

                Koc may be sensitive to pH!

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

NOTE: METAL (Na, Li or K) HAS BEEN REMOVED TO ALLOW ESTIMATION via MCI!

 Koc Estimate from MCI:

 ---------------------

        First Order Molecular Connectivity Index  ........... : 11.968

        Non-Corrected Log Koc (0.5213 MCI + 0.60)  .......... :  6.8389

        Fragment Correction(s):

                 1   N-CO-C (aliphatic carbon)  ............  : -1.0277

                 1   Nitrogen to Carbon (aliphatic) (-N-C)..  : -0.2127

                 *   Organic Acid  (-CO-OH)  ...............  : -1.6249

        Corrected Log Koc  .................................. :  3.9736

                        Estimated Koc:  9411  L/kg   <===========

 Koc Estimate from Log Kow:

 -------------------------

        Log Kow  (Kowwin estimate)  ......................... :  1.30

        Non-Corrected Log Koc (0.55313 logKow + 0.9251)  .... :  1.6442

        Fragment Correction(s):

                 1   N-CO-C (aliphatic carbon)  ............  : -0.0038

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

                 *   Organic Acid  (-CO-OH)  ...............  : -0.7694

        Corrected Log Koc  .................................. :  0.8492

                        Estimated Koc:  7.067  L/kg   <===========

  ********************************************************************

  *                            NOTE:                                 *

  * The Koc of this structure may be sensitive to pH!  The estimated *

  * Koc represents a best-fit to the majority of experimental values *

  * however, the Koc may vary significantly with pH.                 *

  ********************************************************************

Conclusions:
The estimated Koc for the substance using MCI method of the KOCWIN v2.00 program (EPISUITE v 4.11) was 9411 L/kg (log Koc= 3.97).
Executive summary:

The adsorption/desorption potential of the substance (Koc) was estimated using the MCI and log Kow methods of the KOCWIN v2.00 program (EPISUITE v4.11). The estimated Koc for the major constituent of the substance using the MCI method was 9411 L/kg (log Koc = 3.97) (US EPA, 2017). This indicates a moderate potential for adsorption to organic matter.

Description of key information

Key value for chemical safety assessment

Koc at 20 °C:
9 411

Additional information

The adsorption/desorption potential of the substance (Koc) was estimated using the MCI and log Kow methods of the KOCWIN v2.00 program (EPISUITE v4.11). The estimated Koc for the major constituent of the substance using the MCI method was 9411 L/kg (log Koc = 3.97) (US EPA, 2017). This indicates a moderate potential for adsorption to organic matter.

[LogKoc: 3.97]

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