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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, 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:
Since the test substance is an UVCB containing only ionic constituents, the Koc values were predicted using log Kow methodology of KOCWIN and using log D as a substitute of log Kow, which is pH sensitive. The log D values were generated using the software Chemicalise at environmentally relevant pH values 4, 7 and 9.
Specific details on test material used for the study:
Chemical name: 9-Octadecenoic acid (Z)-, sulfonated, potassium salts; CAS number: 68609-93-8; EC number: 271-843-1
Structural formula: A generic formula cannot be provided for this UVCB substance. The alkyl chain length of the sulfonated fatty acids range from C12-C22, however the major alkyl chain is C18.
Structure codes:
The Koc values were determined for the all constituents using the SMILES code as the input parameter:
SMILES Constituents/Carbon chain length Conc. Range
% (w/w)
CCCCCCCCC(C(O)CCCCCCCC(O)=O)S(O)(=O)=O Potassium oleic acid sulfonate monomers >=20 - <=35
CCCCCCCCC(C(O)CCCCCCCC(=O)OC(CCCCCCCC(O)=
O)C(CCCCCCCC)S(O)(=O)=O)S(O)(=O)=O Potassium oleic acid sulfonate dimers >=30 - <=45
CCCCCCCCC(C(O)CCCCCCCC(=O)OCC(CCCCCCCC
(=O)OC(CCCCCCCC(O)=O)C(CCCCCCCC)S(O)(=O)=O)
C(CCCCCCCC)S(O)(=O)=O)S(O)(=O)=O Potassium oleic acid sulfonate trimers >=20 - <=35
CCCCCCCC=CCCCCCCCCC(=O)O Fatty acids, C16-18 and C18-unsatd. >=0 - <12
OS(O)(=O)=O Potassium sulphate* >=0 - <4

* The inorganic compounds were not included in the training set. Therefore, inorganic compounds are outside the estimation domain.

The substance is considered to quickly dissociate into tthe respective organic acids and potassium counter-ions, both in the aqueous environment as wel as under physiological conditions. Hence, the SMILES codes for the respective organic acids without the potaassium ions were used for the predictions.
Computational methods:
Since the test substance is an UVCB containing only ionic constituents, the Koc values were predicted usinglog Kow methodology of KOCWIN and using log D as a substitute of log Kow, which is pH sensitive. Using SMILES as the input parameter, the log D values were generated using the software Chemicalise at environmentally relevant pH values 4, 7 and 9.
Key result
Phase system:
other: Estimated
Type:
other: Koc (overall range)
Remarks:
at pH, 4, 7 and 9
Value:
>= 0.11 - <= 8 463 L/kg
Remarks on result:
other: log Koc: -0.97 to 3.93 (negligible to strong adsorption)
Remarks:
log Kow/log D based estimation
Key result
Phase system:
other: Estimated
Type:
other: Koc range
Value:
>= 7.85 - <= 8 463 L/kg
pH:
4
Remarks on result:
other: log koc: 0.89-3.93 (negligible to strong adsorption)
Remarks:
Log Kow/Log D-based estimation
Key result
Phase system:
other: Estimated
Type:
other: Koc range
Value:
>= 0.44 - <= 646.8 L/kg
pH:
7
Remarks on result:
other: log Koc: -0.36 to 2.81 (negligible to moderate adsorption)
Remarks:
log Kow/log D based estimation
Key result
Phase system:
other: Estimated
Type:
other: Koc range
Value:
>= 0.11 - <= 111.4 L/kg
pH:
9
Remarks on result:
other: log Koc:-0.97 to 2.05 ((negligible to low adsorption)
Remarks:
log Kow/log D based estimation

Predicted value (model result):

Table 1: KOC predictions: Log Kow-based method

 

Constituent Concentration range SMILES_without charge Molecular Weight PKa (multiprotic substance) Log D KOCWIN v.2.01: KOC (log log Kow) using log D log Koc Domain evaluation
Potassium oleic acid sulfonate monomers >=20 - <=35 % (w/w) CCCCCCCCC(C(O)CCCCCCCC(O)=O)S(O)(=O)=O 380.54 Pka1 = -0.44 pH 4: 2.08 7.85 0.89 MW (ID), Log D (ID)
Structural fragment (ID) - 1 fragment (Aliphatic Alcohol (-C-OH)) and organic acids (-CO-OH)
380.54 PKa2 = 4.62 pH 7:-0.19 0.44 -0.36 MW (ID), Log D (ID)
Structural fragment (ID) - 1 fragment (Aliphatic Alcohol (-C-OH)) and organic acids (-CO-OH)
380.54 PKa3 = 14.34 pH 9: -1.3 0.11 -0.97 MW (ID), Log D (ID)
Structural fragment (ID) - 1 fragment (Aliphatic Alcohol (-C-OH)) and organic acids (-CO-OH)
Potassium oleic acid sulfonate dimers >=30 - <=45 % (w/w) CCCCCCCCC(C(O)CCCCCCCC(=O)OC(CCCCCCCC(O)=O)C(CCCCCCCC)S(O)(=O)=O)S(O)(=O)=O 743.07 Pka1 = -0.16/-0.76 pH 4: 4.9 244.49 2.39 MW (OD), Log D (ID)
Structural fragment (OD) - 1 fragments (Aliphatic Alcohol (-C-OH)), 1 fragment (Ester((-C-CO-O-C-) or (HCO-O-C)) and 2 fragments organic acids (-CO-OH)
743.07 PKa2 = 4.62 pH 7: 2.65 13.95 1.14 MW (OD), Log D (ID)
Structural fragment (OD) - 1 fragments (Aliphatic Alcohol (-C-OH)), 1 fragment (Ester((-C-CO-O-C-) or (HCO-O-C)) and 2 fragments organic acids (-CO-OH)
743.07 PKa3 = 14.34 pH 9: 1.53 3.35 0.52 MW (OD), Log D (ID)
Structural fragment (OD) - 1 fragments (Aliphatic Alcohol (-C-OH)), 1 fragment (Ester((-C-CO-O-C-) or (HCO-O-C)) and 2 fragments organic acids (-CO-OH)
Potassium oleic acid sulfonate trimers >=20 - <=35 % (w/w) CCCCCCCCC(C(O)CCCCCCCC(=O)OCC(CCCCCCCC(=O)OC(CCCCCCCC(O)=O)C(CCCCCCCC)S(O)(=O)=O)C(CCCCCCCC)S(O)(=O)=O)S(O)(=O)=O 1119.63 Pka1 = -0.44/0.22/-0.94 pH 4: 7.8 8463.00 3.93 MW (OD), Log D (ID)
Structural fragment (OD) - 1 fragment (Aliphatic Alcohol (-C-OH)), 2 fragments (Ester((-C-CO-O-C-) or (HCO-O-C)) and 3 fragments (organic acids (-CO-OH))
1119.63 PKa2 = 4.62 pH 7: 5.53 469.80 2.67 MW (OD), Log D (ID)
Structural fragment (OD) - 1 fragment (Aliphatic Alcohol (-C-OH)), 2 fragments (Ester((-C-CO-O-C-) or (HCO-O-C)) and 3 fragments (organic acids (-CO-OH))
1119.63 PKa3 = 14.34 pH 9: 4.4 111.40 2.05 MW (OD), Log D (ID)
Structural fragment (OD) - 1 fragment (Aliphatic Alcohol (-C-OH)), 2 fragments (Ester((-C-CO-O-C-) or (HCO-O-C)) and 3 fragments (organic acids (-CO-OH))
Fatty acids, C16-18 and C18-unsatd. >=0 - <12 % (w/w) CCCCCCCC=CCCCCCCCCC(=O)O 282.47   pH 4: 6.74 7653.00 3.88 MW (ID), Log D (ID)
Structural fragment (ID) – 1 fragment (organic acid (-CO-OH))
282.47 PKa2 = 5.02 pH 7: 4.8 646.80 2.81 MW (ID), Log D (ID)
Structural fragment (ID) – 1 fragment (organic acid (-CO-OH))
282.47   pH 9: 3.39 107.40 2.03 MW (ID), Log D (ID)
Structural fragment (ID) – 1 fragment (organic acid (-CO-OH))

 

Koc prediction results:

 

Details on result                
pH: 4     pH: 7     pH: 9    
SMILES : CCCCCCCCC(C(O)CCCCCCCC(=O)(O))S(O)(=O)=O     SMILES : CCCCCCCCC(C(O)CCCCCCCC(=O)(O))S(O)(=O)=O     SMILES : CCCCCCCCC(C(O)CCCCCCCC(=O)(O))S(O)(=O)=O    
CHEM  :      CHEM  :      CHEM  :     
MOL FOR: C18 H36 O6 S1      MOL FOR: C18 H36 O6 S1      MOL FOR: C18 H36 O6 S1     
                Koc may be sensitive to pH!                     Koc may be sensitive to pH!                     Koc may be sensitive to pH!    
--------------------------- KOCWIN v2.01 Results ---------------------------     --------------------------- KOCWIN v2.01 Results ---------------------------     --------------------------- KOCWIN v2.01 Results ---------------------------    
                 
 Koc Estimate from MCI:      Koc Estimate from MCI:      Koc Estimate from MCI:    
 ---------------------      ---------------------      ---------------------    
        First Order Molecular Connectivity Index ........... : 11.786             First Order Molecular Connectivity Index ........... : 11.786             First Order Molecular Connectivity Index ........... : 11.786    
        Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 6.7438             Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 6.7438             Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 6.7438    
        Fragment Correction(s):             Fragment Correction(s):             Fragment Correction(s):    
                 *  Organic Acid (-CO-OH) ............... : -1.6249                      *  Organic Acid (-CO-OH) ............... : -1.6249                      *  Organic Acid (-CO-OH) ............... : -1.6249    
                 1  Aliphatic Alcohol (-C-OH) ........... : -1.3179                      1  Aliphatic Alcohol (-C-OH) ........... : -1.3179                      1  Aliphatic Alcohol (-C-OH) ........... : -1.3179    
                 1  Sulfonic acid (-S(=O)-OH) ............. : -2.0000                      1  Sulfonic acid (-S(=O)-OH) ............. : -2.0000                      1  Sulfonic acid (-S(=O)-OH) ............. : -2.0000    
        Corrected Log Koc .................................. : 1.8010             Corrected Log Koc .................................. : 1.8010             Corrected Log Koc .................................. : 1.8010    
                 
                        Estimated Koc: 63.24 L/kg  <===========                             Estimated Koc: 63.24 L/kg  <===========                             Estimated Koc: 63.24 L/kg  <===========    
                 
 Koc Estimate from Log Kow:      Koc Estimate from Log Kow:      Koc Estimate from Log Kow:    
 -------------------------      -------------------------      -------------------------    
        Log Kow (User entered  ) ......................... : 2.08 Log Kow ID         Log Kow (User entered  ) ......................... : -0.19 Log Kow ID         Log Kow (User entered  ) ......................... : -1.30 Log Kow ID
        Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 2.0756             Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 0.8200             Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 0.2060    
        Fragment Correction(s):             Fragment Correction(s):             Fragment Correction(s):    
                 *  Organic Acid (-CO-OH) ............... : -0.7694                      *  Organic Acid (-CO-OH) ............... : -0.7694                      *  Organic Acid (-CO-OH) ............... : -0.7694    
                 1  Aliphatic Alcohol (-C-OH) ........... : -0.4114                      1  Aliphatic Alcohol (-C-OH) ........... : -0.4114                      1  Aliphatic Alcohol (-C-OH) ........... : -0.4114    
                 1  Sulfonic acid (-S(=O)-OH) ............. : 0.0000                      1  Sulfonic acid (-S(=O)-OH) ............. : 0.0000                      1  Sulfonic acid (-S(=O)-OH) ............. : 0.0000    
        Corrected Log Koc .................................. : 0.8948             Corrected Log Koc .................................. : -0.3608             Corrected Log Koc .................................. : -0.9748    
                 
                        Estimated Koc: 7.849 L/kg  <===========                             Estimated Koc: 0.4357 L/kg  <===========                             Estimated Koc: 0.106 L/kg  <===========    
                 
  ********************************************************************     ********************************************************************       ********************************************************************    
  *                           NOTE:                                *       *                           NOTE:                                *       *                           NOTE:                                *    
  * The Koc of this structure may be sensitive to pH! The estimated *       * The Koc of this structure may be sensitive to pH! The estimated *       * The Koc of this structure may be sensitive to pH! The estimated *    
  * Koc represents a best-fit to the majority of experimental values *       * Koc represents a best-fit to the majority of experimental values *       * Koc represents a best-fit to the majority of experimental values *    
  * however, the Koc may vary significantly with pH.                *       * however, the Koc may vary significantly with pH.                *       * however, the Koc may vary significantly with pH.                *    
  ********************************************************************     ********************************************************************       ********************************************************************    
                 
                 
SMILES : CCCCCCCCC(C(O)CCCCCCCC(=O)OC(CCCCCCCC(=O)(O))C(CCCCCCCC)S(O)(=O)=O)S( SMILES : CCCCCCCCC(C(O)CCCCCCCC(=O)OC(CCCCCCCC(=O)(O))C(CCCCCCCC)S(O)(=O)=O)S(     SMILES : CCCCCCCCC(C(O)CCCCCCCC(=O)OC(CCCCCCCC(=O)(O))C(CCCCCCCC)S(O)(=O)=O)S(    
        O)(=O)=O             O)(=O)=O             O)(=O)=O    
CHEM  :      CHEM  :      CHEM  :     
                Koc may be sensitive to pH!                     Koc may be sensitive to pH!                     Koc may be sensitive to pH!    
MOL WT : 743.07     MOL WT : 743.07     MOL WT : 743.07    
--------------------------- KOCWIN v2.01 Results ---------------------------     --------------------------- KOCWIN v2.01 Results ---------------------------     --------------------------- KOCWIN v2.01 Results ---------------------------    
                 
 Koc Estimate from MCI:      Koc Estimate from MCI:      Koc Estimate from MCI:    
 ---------------------      ---------------------      ---------------------    
        First Order Molecular Connectivity Index ........... : 23.234             First Order Molecular Connectivity Index ........... : 23.234             First Order Molecular Connectivity Index ........... : 23.234    
        Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 12.7115             Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 12.7115             Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 12.7115    
        Fragment Correction(s):             Fragment Correction(s):             Fragment Correction(s):    
                 *  Organic Acid (-CO-OH) ............... : -1.6249                      *  Organic Acid (-CO-OH) ............... : -1.6249                      *  Organic Acid (-CO-OH) ............... : -1.6249    
                 1  Aliphatic Alcohol (-C-OH) ........... : -1.3179                      1  Aliphatic Alcohol (-C-OH) ........... : -1.3179                      1  Aliphatic Alcohol (-C-OH) ........... : -1.3179    
                 1  Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -1.2970                      1  Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -1.2970                      1  Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -1.2970    
                 1  Sulfonic acid (-S(=O)-OH) ............. : -2.0000                      1  Sulfonic acid (-S(=O)-OH) ............. : -2.0000                      1  Sulfonic acid (-S(=O)-OH) ............. : -2.0000    
        Corrected Log Koc .................................. : 6.4717             Corrected Log Koc .................................. : 6.4717             Corrected Log Koc .................................. : 6.4717    
                 
                        Estimated Koc: 2.963e+006 L/kg  <===========                             Estimated Koc: 2.963e+006 L/kg  <===========                             Estimated Koc: 2.963e+006 L/kg  <===========    
                 
 Koc Estimate from Log Kow:      Koc Estimate from Log Kow:      Koc Estimate from Log Kow:    
 -------------------------      -------------------------      -------------------------    
        Log Kow (User entered  ) ......................... : 4.90 Log Kow ID         Log Kow (User entered  ) ......................... : 2.65 Log Kow ID         Log Kow (User entered  ) ......................... : 1.53 Log Kow ID
        Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 3.6354             Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 2.3909             Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 1.7714    
        Fragment Correction(s):             Fragment Correction(s):             Fragment Correction(s):    
                 *  Organic Acid (-CO-OH) ............... : -0.7694                      *  Organic Acid (-CO-OH) ............... : -0.7694                      *  Organic Acid (-CO-OH) ............... : -0.7694    
                 1  Aliphatic Alcohol (-C-OH) ........... : -0.4114                      1  Aliphatic Alcohol (-C-OH) ........... : -0.4114                      1  Aliphatic Alcohol (-C-OH) ........... : -0.4114    
                 1  Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -0.0656                      1  Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -0.0656                      1  Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -0.0656    
                 1  Sulfonic acid (-S(=O)-OH) ............. : 0.0000                      1  Sulfonic acid (-S(=O)-OH) ............. : 0.0000                      1  Sulfonic acid (-S(=O)-OH) ............. : 0.0000    
        Corrected Log Koc .................................. : 2.3890             Corrected Log Koc .................................. : 1.1445             Corrected Log Koc .................................. : 0.5250    
                 
                        Estimated Koc: 244.9 L/kg  <===========                             Estimated Koc: 13.95 L/kg  <===========                             Estimated Koc: 3.349 L/kg  <===========    
                 
  ********************************************************************     ********************************************************************       ********************************************************************    
  *                           NOTE:                                *       *                           NOTE:                                *       *                           NOTE:                                *    
  * The Koc of this structure may be sensitive to pH! The estimated *       * The Koc of this structure may be sensitive to pH! The estimated *       * The Koc of this structure may be sensitive to pH! The estimated *    
  * Koc represents a best-fit to the majority of experimental values *       * Koc represents a best-fit to the majority of experimental values *       * Koc represents a best-fit to the majority of experimental values *    
  * however, the Koc may vary significantly with pH.                *       * however, the Koc may vary significantly with pH.                *       * however, the Koc may vary significantly with pH.                *    
  ********************************************************************     ********************************************************************       ********************************************************************    
                 
SMILES : CCCCCCCCC(C(O)CCCCCCCC(=O)OCC(CCCCCCCC(=O)OC(CCCCCCCC(=O)(O))C(CCCCCC SMILES : CCCCCCCCC(C(O)CCCCCCCC(=O)OCC(CCCCCCCC(=O)OC(CCCCCCCC(=O)(O))C(CCCCCC     SMILES : CCCCCCCCC(C(O)CCCCCCCC(=O)OCC(CCCCCCCC(=O)OC(CCCCCCCC(=O)(O))C(CCCCCC    
        CC)S(O)(=O)=O)C(CCCCCCCC)S(O)(=O)=O)S(O)(=O)=O             CC)S(O)(=O)=O)C(CCCCCCCC)S(O)(=O)=O)S(O)(=O)=O             CC)S(O)(=O)=O)C(CCCCCCCC)S(O)(=O)=O)S(O)(=O)=O    
CHEM  :      CHEM  :      CHEM  :     
                Koc may be sensitive to pH!                     Koc may be sensitive to pH!                     Koc may be sensitive to pH!    
MOL WT : 1119.63     MOL WT : 1119.63     MOL WT : 1119.63    
--------------------------- KOCWIN v2.01 Results ---------------------------     --------------------------- KOCWIN v2.01 Results ---------------------------     --------------------------- KOCWIN v2.01 Results ---------------------------    
                 
 Koc Estimate from MCI:      Koc Estimate from MCI:      Koc Estimate from MCI:    
 ---------------------      ---------------------      ---------------------    
        First Order Molecular Connectivity Index ........... : 35.181             First Order Molecular Connectivity Index ........... : 35.181             First Order Molecular Connectivity Index ........... : 35.181    
        Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 18.9398             Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 18.9398             Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 18.9398    
        Fragment Correction(s):             Fragment Correction(s):             Fragment Correction(s):    
                 *  Organic Acid (-CO-OH) ............... : -1.6249                      *  Organic Acid (-CO-OH) ............... : -1.6249                      *  Organic Acid (-CO-OH) ............... : -1.6249    
                 1  Aliphatic Alcohol (-C-OH) ........... : -1.3179                      1  Aliphatic Alcohol (-C-OH) ........... : -1.3179                      1  Aliphatic Alcohol (-C-OH) ........... : -1.3179    
                 2  Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -2.5939                      2  Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -2.5939                      2  Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -2.5939    
                 1  Sulfonic acid (-S(=O)-OH) ............. : -2.0000                      1  Sulfonic acid (-S(=O)-OH) ............. : -2.0000                      1  Sulfonic acid (-S(=O)-OH) ............. : -2.0000    
        Corrected Log Koc .................................. : 11.4031             Corrected Log Koc .................................. : 11.4031             Corrected Log Koc .................................. : 11.4031    
                 
                        Estimated Koc: 1e+010 L/kg  <===========                             Estimated Koc: 1e+010 L/kg  <===========                             Estimated Koc: 1e+010 L/kg  <===========    
                 
 Koc Estimate from Log Kow:      Koc Estimate from Log Kow:      Koc Estimate from Log Kow:    
 -------------------------      -------------------------      -------------------------    
        Log Kow (User entered  ) ......................... : 7.80 Log Kow ID         Log Kow (User entered  ) ......................... : 5.53 Log Kow ID         Log Kow (User entered  ) ......................... : 4.40 Log Kow ID
        Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 5.2395             Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 3.9839             Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 3.3589    
        Fragment Correction(s):             Fragment Correction(s):             Fragment Correction(s):    
                 *  Organic Acid (-CO-OH) ............... : -0.7694                      *  Organic Acid (-CO-OH) ............... : -0.7694                      *  Organic Acid (-CO-OH) ............... : -0.7694    
                 1  Aliphatic Alcohol (-C-OH) ........... : -0.4114                      1  Aliphatic Alcohol (-C-OH) ........... : -0.4114                      1  Aliphatic Alcohol (-C-OH) ........... : -0.4114    
                 2  Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -0.1312                      2  Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -0.1312                      2  Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -0.1312    
                 1  Sulfonic acid (-S(=O)-OH) ............. : 0.0000                      1  Sulfonic acid (-S(=O)-OH) ............. : 0.0000                      1  Sulfonic acid (-S(=O)-OH) ............. : 0.0000    
        Corrected Log Koc .................................. : 3.9275             Corrected Log Koc .................................. : 2.6719             Corrected Log Koc .................................. : 2.0469    
                 
                        Estimated Koc: 8463 L/kg  <===========                             Estimated Koc: 469.8 L/kg  <===========                             Estimated Koc: 111.4 L/kg  <===========    
                 
  ********************************************************************     ********************************************************************       ********************************************************************    
  *                           NOTE:                                *       *                           NOTE:                                *       *                           NOTE:                                *    
  * The Koc of this structure may be sensitive to pH! The estimated *       * The Koc of this structure may be sensitive to pH! The estimated *       * The Koc of this structure may be sensitive to pH! The estimated *    
  * Koc represents a best-fit to the majority of experimental values *       * Koc represents a best-fit to the majority of experimental values *       * Koc represents a best-fit to the majority of experimental values *    
  * however, the Koc may vary significantly with pH.                *       * however, the Koc may vary significantly with pH.                *       * however, the Koc may vary significantly with pH.                *    
  ********************************************************************     ********************************************************************       ********************************************************************    
                 
SMILES : CCCCCCCC=CCCCCCCCCC(=O)O     SMILES : CCCCCCCC=CCCCCCCCCC(=O)O     SMILES : CCCCCCCC=CCCCCCCCCC(=O)O    
CHEM  :      CHEM  :      CHEM  :     
MOL FOR: C18 H34 O2      MOL FOR: C18 H34 O2      MOL FOR: C18 H34 O2     
                Koc may be sensitive to pH!                     Koc may be sensitive to pH!                     Koc may be sensitive to pH!    
--------------------------- KOCWIN v2.01 Results ---------------------------     --------------------------- KOCWIN v2.01 Results ---------------------------     --------------------------- KOCWIN v2.01 Results ---------------------------    
                 
 Koc Estimate from MCI:      Koc Estimate from MCI:      Koc Estimate from MCI:    
 ---------------------      ---------------------      ---------------------    
        First Order Molecular Connectivity Index ........... : 9.770             First Order Molecular Connectivity Index ........... : 9.770             First Order Molecular Connectivity Index ........... : 9.770    
        Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 5.6929             Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 5.6929             Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 5.6929    
        Fragment Correction(s):             Fragment Correction(s):             Fragment Correction(s):    
                 *  Organic Acid (-CO-OH) ............... : -1.6249                      *  Organic Acid (-CO-OH) ............... : -1.6249                      *  Organic Acid (-CO-OH) ............... : -1.6249    
        Corrected Log Koc .................................. : 4.0681             Corrected Log Koc .................................. : 4.0681             Corrected Log Koc .................................. : 4.0681    
                 
                        Estimated Koc: 1.17e+004 L/kg  <===========                             Estimated Koc: 1.17e+004 L/kg  <===========                             Estimated Koc: 1.17e+004 L/kg  <===========    
                 
 Koc Estimate from Log Kow:      Koc Estimate from Log Kow:      Koc Estimate from Log Kow:    
 -------------------------      -------------------------      -------------------------    
        Log Kow (User entered  ) ......................... : 6.74 Log Kow ID         Log Kow (User entered  ) ......................... : 4.80 Log Kow ID         Log Kow (User entered  ) ......................... : 3.39 Log Kow ID
        Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 4.6532             Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 3.5801             Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 2.8002    
        Fragment Correction(s):             Fragment Correction(s):             Fragment Correction(s):    
                 *  Organic Acid (-CO-OH) ............... : -0.7694                      *  Organic Acid (-CO-OH) ............... : -0.7694                      *  Organic Acid (-CO-OH) ............... : -0.7694    
        Corrected Log Koc .................................. : 3.8838             Corrected Log Koc .................................. : 2.8108             Corrected Log Koc .................................. : 2.0308    
                 
                        Estimated Koc: 7653 L/kg  <===========                             Estimated Koc: 646.8 L/kg  <===========                             Estimated Koc: 107.4 L/kg  <===========    
                 
Validity criteria fulfilled:
not applicable
Conclusions:
Using the log D-based method of KOCWIN v.2.01 (EPI Suite v.4.11), the Koc values for the different constituents were predicted to range from 0.11 to 8463 L/kg at environmental relevant pH 4-9.
Executive summary:

The soil adsorption and desorption potential (Koc) of the test substance, was estimated using the Log Kow of the KOCWIN v 2.01 program (EPISuite v 4.11).Since the test substance is an UVCB containing only ionic constituents, the Koc values were predicted individually, usinglog Kow-based methodology of KOCWIN andl og D (distribution coefficient) as a substitute of log Kow, which is pH sensitive and more appropriate for ionic substances.The log D values were generated at environmentally relevant pH values 4, 7 and 9 via Chemicalise. Thereafter, using the corresponding organic acid SMILES codes as the input parameter and log D values from Chemicalise, the Koc values were predicted for the individual constituents via KOCWIN v2.01 program. The Koc values for the different constituents were predicted to range from 0.11 to 8463 L/kg (log Koc: -0.97 to 3.93) at environmental relevant pH 4-9(US EPA, 2019). Based on the Koc values and as per US EPA criteria, the constituents 1 (monomer) and 2 (dimers) present at 50-80% are likely to have a low to moderate adsorption potential (log Koc: -0.97 to 2.39), while the trimers (constituent 3) and the long chain fatty acid (constituent 4) which are present at 20-47%, can be expected to have moderate to strong adsorption potential ( log Koc: 2.031 to 3.93. As not all constituents were within the descriptor domain criteria, the accuracy of the predictions was considered to be low to moderate. However, theuncertainty in the accuracy of the koc predictions can be overall considered to be lowered given that the predictions are in the same range as the expected trend for strong acids and anions (Franco and Trapp, 2008). Therefore, based on the above information and given the anionic nature of the test substance which are known to have lower adsorption to the soil or sediment due to repulsive electric interactions, the overall test substance is expected to have a low to moderatesorption potentialto soil / sediment.

Description of key information

Key value for chemical safety assessment

Koc at 20 °C:
646.8

Additional information

The soil adsorption and desorption potential (Koc) of the test substance, was estimated using the Log Kow of the KOCWIN v 2.01 program (EPISuite v 4.11).Since the test substance is an UVCB containing only ionic constituents, the Koc values were predicted individually, usinglog Kow-based methodology of KOCWIN andl og D (distribution coefficient) as a substitute of log Kow, which is pH sensitive and more appropriate for ionic substances.The log D values were generated at environmentally relevant pH values 4, 7 and 9 via Chemicalise. Thereafter, using the corresponding organic acid SMILES codes as the input parameter and log D values from Chemicalise, the Koc values were predicted for the individual constituents via KOCWIN v2.01 program. The Koc values for the different constituents were predicted to range from 0.11 to 8463 L/kg (log Koc: -0.97 to 3.93) at environmental relevant pH 4-9 (US EPA, 2019). Based on the Koc values and as per US EPA criteria, the constituents 1 (monomer) and 2 (dimers) present at 50-80% are likely to have a low to moderate adsorption potential (log Koc: -0.97 to 2.39), while the trimers (constituent 3) and the long chain fatty acid (constituent 4) which are present at 20-47%, can be expected to have moderate to strong adsorption potential (log Koc: 2.031 to 3.93). As not all constituents were within the descriptor domain criteria, the accuracy of the predictions was considered to be low to moderate. However, the uncertainty in the accuracy of the koc predictions can be overall considered to be lowered given that the predictions are in the same range as the expected trend for strong acids and anions (Franco and Trapp, 2008). Therefore, based on the above information and given the anionic nature of the test substance which are known to have lower adsorption to the soil or sediment due to repulsive electric interactions, the overall test substance is expected to have a low to moderate sorption potential to soil / sediment.