Registration Dossier
Registration Dossier
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EC number: 947-957-9 | 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
- Sample No.:
- #1
- Type:
- log Koc
- Value:
- 4.307 dimensionless
- Remarks on result:
- other: Phosphoric acid, C8 diester; MCI method
- Sample No.:
- #2
- Type:
- log Koc
- Value:
- 4.425 dimensionless
- Remarks on result:
- other: Phosphoric acid, C8 diester; log Kow method
- Sample No.:
- #3
- Type:
- log Koc
- Value:
- 2.65 dimensionless
- Remarks on result:
- other: Phosphoric acid, C8 monoester; MCI method
- Sample No.:
- #4
- Type:
- log Koc
- Value:
- 2.533 dimensionless
- Remarks on result:
- other: Phosphoric acid, C8 monoester; log Kow method
- Conclusions:
- Log Koc = 2.65, based on constituent Phosphoric acid, C8 monoester (MCI method)
Log Koc = 4.307, based on constituent Phosphoric acid, C8 diester (MCI method) - Executive summary:
Log Koc = 2.65, based on constituent Phosphoric acid, C8 monoester (MCI method)
Log Koc = 4.307, based on constituent Phosphoric acid, C8 diester (MCI method)
Reference
Results are reported for the two main constituents (both approx 30 -60% each of the substance).
Diester:
KOCWIN Program (v2.00) Results:
==============================
SMILES : C(C)CCCCCCOP(=O)(O)OCCCCCC(C)C
CHEM :
MOL FOR: C16 H35 O4 P1
MOL WT : 322.43
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 9.977
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 5.8009
Fragment Correction(s):
* OrganoPhosphorus [P=O], aliphatic ..... : -1.4940
Corrected Log Koc .................................. : 4.3069
Estimated Koc: 2.027e+004 L/kg <===========
Koc Estimate from Log Kow:
-------------------------
Log Kow (Kowwin estimate) ......................... : 6.14
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 4.3213
Fragment Correction(s):
* OrganoPhosphorus [P=O], aliphatic ..... : 0.1033
Corrected Log Koc .................................. : 4.4247
Estimated Koc: 2.659e+004 L/kg <===========
Estimated Koc: 8.005e+004 L/kg <===========
Koc Estimate from Log Kow:
-------------------------
Log Kow (Kowwin estimate) ......................... : 7.20
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 4.9076
Fragment Correction(s):
* OrganoPhosphorus [P=O], aliphatic ..... : 0.1033
Corrected Log Koc .................................. : 5.0110
Estimated Koc: 1.026e+005 L/kg <===========
Monoester:
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 6.061
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 3.7592
Fragment Correction(s):
* OrganoPhosphorus [P=O], aliphatic ..... : -1.4940
Corrected Log Koc .................................. : 2.2653
Estimated Koc: 184.2 L/kg <===========
Koc Estimate from Log Kow:
-------------------------
Log Kow (Kowwin estimate) ......................... : 2.72
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 2.4296
Fragment Correction(s):
* OrganoPhosphorus [P=O], aliphatic ..... : 0.1033
Corrected Log Koc .................................. : 2.5330
Estimated Koc: 341.2 L/kg <===========
Description of key information
Log Koc = 2.65, based on constituent Phosphoric acid, C8 monoester (MCI method)
Log Koc = 4.307, based on constituent Phosphoric acid, C8 diester (MCI method)
Key value for chemical safety assessment
- Koc at 20 °C:
- 20 277
Additional information
Log Koc = 2.65, based on constituent Phosphoric acid, C8 monoester (MCI method)
Log Koc = 4.307, based on constituent Phosphoric acid, C8 diester (MCI method)
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