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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
Study period:
May 2018
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
Principles of method if other than guideline:
- Software tool(s) used including version: EPI Suite v4.11
- Model(s) used: KOCWIN v2.00, MCI based method and Log Kow based method
Full reference and details of the used formulas can be found in: 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)
- Model description: see field 'Justification for non-standard information', 'Attached justification' and 'any other information on Material and methods'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification' and/or 'overall remarks'
GLP compliance:
no
Type of method:
other: calculation
Media:
soil
Sample No.:
#1
Type:
log Koc
Value:
3.569 dimensionless
Remarks on result:
other: Phosphoric acid, iso-C13 monoester; MCI method
Sample No.:
#2
Type:
log Koc
Value:
3.894 dimensionless
Remarks on result:
other: Phosphoric acid, iso-C13 monoester; log Kow method
Sample No.:
#3
Type:
log Koc
Value:
6.913 dimensionless
Remarks on result:
other: Phosphoric acid, iso-C13 DIester; MCI method
Sample No.:
#4
Type:
log Koc
Value:
7.146 dimensionless
Remarks on result:
other: Phosphoric acid, iso-C13 diester; log Kow method

Monoester:

KOCWIN Program (v2.00) Results:

==============================

SMILES : C(C)CCCCCCCCCCCOP(=O)(O)O

CHEM   :

MOL FOR: C13 H29 O4 P1

MOL WT : 280.35

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

 Koc Estimate from MCI:

 ---------------------

        First Order Molecular Connectivity Index  ........... :  8.561

        Non-Corrected Log Koc (0.5213 MCI + 0.60)  .......... :  5.0625

        Fragment Correction(s):

                 *   OrganoPhosphorus [P=O], aliphatic .....  : -1.4940

        Corrected Log Koc  .................................. :  3.5685

                        Estimated Koc:  3703  L/kg   <===========

 Koc Estimate from Log Kow:

 -------------------------

        Log Kow  (Kowwin estimate)  ......................... :  5.18

        Non-Corrected Log Koc (0.55313 logKow + 0.9251)  .... :  3.7903

        Fragment Correction(s):

                 *   OrganoPhosphorus [P=O], aliphatic .....  :  0.1033

        Corrected Log Koc  .................................. :  3.8937

                        Estimated Koc:  7828  L/kg   <===========

KOCWIN Program (v2.00) Results:

==============================

SMILES : C(C)CCCCCCCCCCCOP(=O)(O)OCCCCCCCCCCC(C)C

CHEM   :

MOL FOR: C26 H55 O4 P1

MOL WT : 462.70

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

 Koc Estimate from MCI:

 ---------------------

        First Order Molecular Connectivity Index  ........... : 14.977

        Non-Corrected Log Koc (0.5213 MCI + 0.60)  .......... :  8.4074

        Fragment Correction(s):

                 *   OrganoPhosphorus [P=O], aliphatic .....  : -1.4940

        Corrected Log Koc  .................................. :  6.9134

                        Estimated Koc:  8.193e+006  L/kg   <===========

 Koc Estimate from Log Kow:

 -------------------------

        Log Kow  (Kowwin estimate)  ......................... : 11.06

        Non-Corrected Log Koc (0.55313 logKow + 0.9251)  .... :  7.0427

        Fragment Correction(s):

                 *   OrganoPhosphorus [P=O], aliphatic .....  :  0.1033

        Corrected Log Koc  .................................. :  7.1461

                        Estimated Koc:  1.4e+007  L/kg   <===========

Diester:

KOCWIN Program (v2.00) Results:

==============================

SMILES : C(C)CCCCCCCCCCCOP(=O)(O)OCCCCCCCCCCC(C)C

CHEM   :

MOL FOR: C26 H55 O4 P1

MOL WT : 462.70

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

 Koc Estimate from MCI:

 ---------------------

        First Order Molecular Connectivity Index  ........... : 14.977

        Non-Corrected Log Koc (0.5213 MCI + 0.60)  .......... :  8.4074

        Fragment Correction(s):

                 *   OrganoPhosphorus [P=O], aliphatic .....  : -1.4940

        Corrected Log Koc  .................................. :  6.9134

                        Estimated Koc:  8.193e+006  L/kg   <===========

 Koc Estimate from Log Kow:

 -------------------------

        Log Kow  (Kowwin estimate)  ......................... : 11.06

        Non-Corrected Log Koc (0.55313 logKow + 0.9251)  .... :  7.0427

        Fragment Correction(s):

                 *   OrganoPhosphorus [P=O], aliphatic .....  :  0.1033

        Corrected Log Koc  .................................. :  7.1461

                        Estimated Koc:  1.4e+007  L/kg   <===========

Conclusions:
Log Koc = 3.569, based on constituent Phosphoric acid, mono(iso-tridecyl) ester (MCI method)
Log Koc = 6.913, based on constituent Phosphoric acid, di(iso-tridecyl) ester (MCI method)
Executive summary:

Log Koc = 3.569, based on constituent Phosphoric acid, mono(iso-tridecyl) ester (MCI method)

Log Koc = 6.913, based on constituent Phosphoric acid, di(iso-tridecyl) ester (MCI method)

Description of key information

Log Koc = 3.569, based on constituent Phosphoric acid, mono(iso-tridecyl) ester (MCI method)

Log Koc = 6.913, based on constituent Phosphoric acid, di(iso-tridecyl) ester (MCI method)

Key value for chemical safety assessment

Koc at 20 °C:
3 706.8

Additional information

Log Koc = 3.569, based on constituent Phosphoric acid, mono(iso-tridecyl) ester (MCI method)

Log Koc = 6.913, based on constituent Phosphoric acid, di(iso-tridecyl) ester (MCI method)

The disseminated dossier for the alcohol reports a value for log Koc of 3.17.