Registration Dossier
Registration Dossier
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EC number: 947-719-4 | 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:
- April 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:
- 2.297 dimensionless
- Remarks on result:
- other: Phosphoric acid, dibutyl ester, potassium salt - MCI based estimate
- Sample No.:
- #2
- Type:
- log Koc
- Value:
- 0.531 dimensionless
- Remarks on result:
- other: Phosphoric acid, dibutyl ester, potassium salt - log Kow based estimate
- Sample No.:
- #3
- Type:
- log Koc
- Value:
- 1.223 dimensionless
- Remarks on result:
- other: Phosphoric acid, monobutyl ester, dipotassium salt - MCI based estimate
- Sample No.:
- #4
- Type:
- log Koc
- Value:
- -1.333 dimensionless
- Remarks on result:
- other: Phosphoric acid, monobutyl ester, dipotassium salt - log Kow based estimate
- Conclusions:
- Log Koc = 2.2969, based on constituent Phosphoric acid, dibutyl ester, potassium salt. (MCI method)
Log Koc = 1.2227, based on constituent Phosphoric acid, butyl ester, dipotassium salt (MCI method) - Executive summary:
Log Koc = 2.2969, based on constituent Phosphoric acid, dibutyl ester, potassium salt. (MCI method)
Log Koc = 1.2227, based on constituent Phosphoric acid, butyl ester, dipotassium salt (MCI method)
Reference
Phosphoric acid, dibutyl ester, potassium salt-
-------------------------- 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 ........... : 6.121
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 3.7908
Fragment Correction(s):
* OrganoPhosphorus [P=O], aliphatic ..... : -1.4940
Corrected Log Koc .................................. : 2.2969
Estimated Koc: 198.1 L/kg <===========
Koc Estimate from Log Kow:
-------------------------
Log Kow (Kowwin estimate) ......................... : -0.90
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 0.4273
Fragment Correction(s):
* OrganoPhosphorus [P=O], aliphatic ..... : 0.1033
Corrected Log Koc .................................. : 0.5306
Estimated Koc: 3.393 L/kg <===========
Phosphoric acid, monobutyl ester, dipotassium salt
--------------------------- 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 ........... : 4.061
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 2.7166
Fragment Correction(s):
* OrganoPhosphorus [P=O], aliphatic ..... : -1.4940
Corrected Log Koc .................................. : 1.2227
Estimated Koc: 16.7 L/kg <===========
Koc Estimate from Log Kow:
-------------------------
Log Kow (Kowwin estimate) ......................... : -4.27
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : -1.4368
Fragment Correction(s):
* OrganoPhosphorus [P=O], aliphatic ..... : 0.1033
Corrected Log Koc .................................. : -1.3334
Estimated Koc: 0.04641 L/kg <===========
Description of key information
Log Koc = 2.2969, based on constituent Phosphoric acid, dibutyl ester, potassium salt. (MCI method)
Log Koc = 1.2227, based on constituent Phosphoric acid, butyl ester, dipotassium salt (MCI method)
Key value for chemical safety assessment
- Koc at 20 °C:
- 198.107
Additional information
Log Koc = 2.2969, based on constituent Phosphoric acid, dibutyl ester, potassium salt. (MCI method)
Log Koc = 1.2227, based on constituent Phosphoric acid, butyl ester, dipotassium salt (MCI method)
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