Registration Dossier
Registration Dossier
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: 810-703-1 | CAS number: 1187441-10-6
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption
- Remarks:
- other: Adsorption estimated
- 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 and falling into its applicability domain, with limited documentation / justification
- Remarks:
- Data estimated by KOCWIN v2.00 (EPIWEB v 4.1) followed by calculation to determine weighted mean. KOCWIN v2.00 uses a valid estimation method; test substance was found to fall in the applicability domain of this method and results are adequate for the purpose of classification and labeling and/or risk assessment.
- Justification for type of information:
- See below under 'Overall remarks, attachments' for applicability domain.
- 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 with different component, the Koc values were first calculated for the individual components using the Kow approach of KOCWIN v2.00 program.
- Computational methods:
- Initially, using the Kow approach of KOCWIN v2.00 program, the values of the Koc were calculated for the individual components. A Kow method was used for estiamtions as it resulted in lower Koc values leading to a conservative PNECs for risk assessment.
- Key result
- Type:
- Koc
- Value:
- >= 4 - <= 133.4 L/kg
- Remarks on result:
- other: estimated Koc values for individual constituents
- Remarks:
- estimated using Kow method of KOCWIN v.2.00
- Key result
- Type:
- log Koc
- Value:
- >= 0.6 - <= 2.13 dimensionless
- Remarks on result:
- other: estimated Koc values for individual constituents
- Remarks:
- estimated using Kow method of KOCWIN v.2.00
- Key result
- Type:
- Koc
- Remarks:
- (estimated)
- Value:
- 133.4 L/kg
- Remarks on result:
- other: highest Koc value
- Remarks:
- estimated using Kow method of KOCWIN v.2.0
- Key result
- Type:
- log Koc
- Value:
- 2.13 dimensionless
- Remarks on result:
- other: highest log Koc value
- Remarks:
- estimated using Kow method of KOCWIN v.2.0
- Conclusions:
- The Koc values for the individual constituents of the test substance using Kow method of KOCWIN v2.00 program (EPIWEB v 4.1) was estimated to range from 4-133.4 L/kg (log Koc= 0.6-2.13).
- Executive summary:
The Koc was estimated using the Kow method of KOCWIN v2.00 program (EPIWEB v4.1; U.S. EPA (2012b)). Since the test substance is an UVCB, the Koc values were calculated for the individual constituents, using SMILES as the input parameter. The Koc values of the individual constituents ranged between 4-133 L/kg (i.e., log Koc: 0.60-2.13) (US EPA, 2016). This indicates overall a low potential for adsorption to organic matter (White, 2009). As a worst case approach, the highest estimated Koc value of 133.4 L/kg(log Koc = 2.13), which will lead to higher exposures to soil and sediment, has been taken forward for risk assessment.
Reference
Details on results:
Component 1:
SMILES : O=P(OCCOC(=O)C(=C)C)(O)O
CHEM : 2-Propenoic acid, 2-methyl-, 2-(phosphonooxy)ethyl ester
MOL FOR: C6 H11 O6 P1
MOL WT : 210.12
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 5.827
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 3.6375
Fragment Correction(s):
* OrganoPhosphorus [P=O], aliphatic ..... : -1.4940
1 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -1.2970
Corrected Log Koc .................................. : 0.8466
Over Correction Adjustment to Lower Limit Log Koc ... : 1.0000
Estimated Koc: 10 L/kg <===========
Koc Estimate from Log Kow:
-------------------------
Log Kow (Kowwin estimate) ......................... : 0.22
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 1.0468
Fragment Correction(s):
* OrganoPhosphorus [P=O], aliphatic ..... : 0.1033
1 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -0.0656
Corrected Log Koc .................................. : 1.0845
Component 2:
SMILES : O=C(OCCOP(=O)(OCCOC(=O)C(=C)C)O)C(=C)C
CHEM : 2-Propenoic acid, 2-methyl-, phosphinicobis(oxy-2,1-ethanediyl) ester
MOL FOR: C12 H19 O8 P1
MOL WT : 322.25
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 9.654
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 5.6326
Fragment Correction(s):
* OrganoPhosphorus [P=O], aliphatic ..... : -1.4940
2 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -2.5939
Corrected Log Koc .................................. : 1.5448
Estimated Koc: 35.06 L/kg <===========
Koc Estimate from Log Kow:
-------------------------
Log Kow (Kowwin estimate) ......................... : 1.21
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 1.5944
Fragment Correction(s):
* OrganoPhosphorus [P=O], aliphatic ..... : 0.1033
2 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -0.1312
Corrected Log Koc .................................. : 1.5665
Estimated Koc: 36.86 L/kg <===========
Component 3:
SMILES : CC(=C)C(=O)OCCOP(=O)(OCCOC(=O)C(=C)C)OCCOC(=O)C(=C)C
CHEM : Trimer of 2-propenoic acid, 2-methyl-, 2-hydroxyethyl ester, phosphate (‘tri-phosphate’)
MOL FOR: C18 H27 O10 P1
MOL WT : 434.38
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 13.482
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 7.6277
Fragment Correction(s):
* OrganoPhosphorus [P=O], aliphatic ..... : -1.4940
2 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -2.5939
Corrected Log Koc .................................. : 3.5399
Estimated Koc: 3466 L/kg <===========
Koc Estimate from Log Kow:
-------------------------
Log Kow (Kowwin estimate) ......................... : 2.20
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 2.1420
Fragment Correction(s):
* OrganoPhosphorus [P=O], aliphatic ..... : 0.1033
2 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -0.1312
Corrected Log Koc .................................. : 2.1141
Estimated Koc: 130.1 L/kg <===========
Component 4:
SMILES : O=C(C(=C)C)OCCOP(=O)(OCCOC(=O)C(=C)C)OP(=O)(OCCOC(=O)C(=C)C)OCCOC(=O)
C(=C)C
CHEM : Tetramer of 2-propenoic acid, 2-methyl-, 2-hydroxyethyl ester, pyrophosphate
MOL FOR: C24 H36 O15 P2
MOL WT : 626.49
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 19.016
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 10.5128
Fragment Correction(s):
* OrganoPhosphorus [P=O], aliphatic ..... : -1.4940
2 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -2.5939
Corrected Log Koc .................................. : 6.4249
Estimated Koc: 2.66e+006 L/kg <===========
Koc Estimate from Log Kow:
-------------------------
Log Kow (Kowwin estimate) ......................... : 2.22
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 2.1530
Fragment Correction(s):
* OrganoPhosphorus [P=O], aliphatic ..... : 0.1033
2 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -0.1312
Corrected Log Koc .................................. : 2.1252
Estimated Koc: 133.4 L/kg <===========
Component 5:
CHEM: Orthophosphoric acid
MOL FOR: H3 O4 P1
MOL WT : 98.00
--------------------------- KOCWIN v2.00 Results ---------------------------
********************************************************************
* WARNING - The entered structure is an INORGANIC Compound. *
* Inorganic compounds were not included in the training data *
* set for the methodology utilized in this program. Therefore, *
* inorganic compounds are outside the estimation domain. *
********************************************************************
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 2.000
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 1.6424
Fragment Correction(s):
* OrganoPhosphorus [P=O], aliphatic ..... : -1.4940
Corrected Log Koc .................................. : 0.1484
Estimated Koc: 1.407 L/kg <===========
Koc Estimate from Log Kow:
-------------------------
Log Kow (Kowwin estimate) ......................... : -0.77
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 0.4992
Fragment Correction(s):
* OrganoPhosphorus [P=O], aliphatic ..... : 0.1033
Corrected Log Koc .................................. : 0.6025
Estimated Koc: 4.004 L/kg <===========
Estimated Koc: 12.15 L/kg <===========
Description of key information
As a conservative approach, the highest estimated Koc value of 133.4 L/kg(log Koc = 2.13), which will lead to higher exposures to soil and sediment, has been taken forward for risk assessment.
Key value for chemical safety assessment
- Koc at 20 °C:
- 133.4
Additional information
The Koc was estimated using the Kow method of KOCWIN v2.00 program (EPIWEB v4.1; U.S. EPA (2012b)). Since the test substance is an UVCB, the Koc values were calculated for the individual constituents, using SMILES as the input parameter. The Koc values of the individual constituents ranged between 4-133 L/kg (i.e., log Koc: 0.60-2.13) (US EPA, 2016). This indicates overall a low potential for adsorption to organic matter (White, 2009). As a worst case approach, the highest estimated Koc value of133.4 L/kg(log Koc = 2.13), which will lead to higher exposures to soil and sediment, has been taken forward for risk assessment.
[LogKoc: 2.13]
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
