Registration Dossier
Registration Dossier
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EC number: 947-971-5 | CAS number: -
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- 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
- Key result
- Sample No.:
- #1
- Type:
- log Koc
- Value:
- 6.47 dimensionless
- Remarks on result:
- other: C12:C12 diester - MCI based estimate
- Sample No.:
- #2
- Type:
- log Koc
- Value:
- 6.64 dimensionless
- Remarks on result:
- other: C12:C12 - log Kow based estimate
- Sample No.:
- #3
- Type:
- log Koc
- Value:
- 4.38 dimensionless
- Remarks on result:
- other: C4:C12 diester - MCI based estimate
- Sample No.:
- #4
- Type:
- log Koc
- Value:
- 4.47 dimensionless
- Remarks on result:
- other: C4:C12 diester - Log Kow based estimate
- Conclusions:
- Log Koc = 6.47, based on C12:C12 diester. (MCI method)
Log Koc = 4.38, based on C4:C12 diester (MCI method) - Executive summary:
Log Koc = 6.47, based on C12:C12 diester. (MCI method)
Log Koc = 4.38, based on C4:C12 diester (MCI method)
As the longer chain lengths make up a greater proportion of the substance, the C12:12 value will be used for hazard assessment.
Reference
C12:C12 diester
KOCWIN Program (v2.00) Results:
==============================
SMILES : CCCCCCCCCCCCOP(=O)(O)OCCCCCCCCCCCC
CHEM :
MOL FOR: C24 H51 O4 P1
MOL WT : 434.65
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 14.121
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 7.9612
Fragment Correction(s):
* OrganoPhosphorus [P=O], aliphatic ..... : -1.4940
Corrected Log Koc .................................. : 6.4673
Estimated Koc: 2.933e+006 L/kg <===========
Koc Estimate from Log Kow:
-------------------------
Log Kow (Kowwin estimate) ......................... : 10.15
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 6.5394
Fragment Correction(s):
* OrganoPhosphorus [P=O], aliphatic ..... : 0.1033
Corrected Log Koc .................................. : 6.6427
Estimated Koc: 4.393e+006 L/kg <===========
C4:C12 diester:
KOCWIN Program (v2.00) Results:
==============================
SMILES : CCCCOP(=O)(O)OCCCCCCCCCCCC
CHEM :
MOL FOR: C16 H35 O4 P1
MOL WT : 322.43
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 10.121
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 5.8760
Fragment Correction(s):
* OrganoPhosphorus [P=O], aliphatic ..... : -1.4940
Corrected Log Koc .................................. : 4.3821
Estimated Koc: 2.41e+004 L/kg <===========
Koc Estimate from Log Kow:
-------------------------
Log Kow (Kowwin estimate) ......................... : 6.22
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 4.3656
Fragment Correction(s):
* OrganoPhosphorus [P=O], aliphatic ..... : 0.1033
Corrected Log Koc .................................. : 4.4689
Estimated Koc: 2.944e+004 L/kg <===========
Description of key information
Log Koc = 6.47, based on C12:C12 diester. (MCI method)
Log Koc = 4.38, based on C4:C12 diester (MCI method)
Key value for chemical safety assessment
- Koc at 20 °C:
- 2 951 209
Additional information
Log Koc = 6.47, based on C12:C12 diester. (MCI method)
Log Koc = 4.38, based on C4:C12 diester (MCI method)
As the longer chain lengths make up a greater proportion of the substance, the C12:12 diester value will be used for hazard assessment.
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