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REACH

Phosphoric acid, mono- and di-isotridecyl esters, compd. with 2,2'-iminobis[ethanol]

EC number: 947-589-9 | CAS number: -

Life Cycle description
Uses advised against

Environmental fate & pathways

Adsorption / desorption

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Administrative data

Link to relevant study record(s)

Reference

Endpoint:: adsorption / desorption: screening
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, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
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 a UVCB with similar constituents varying mainly in carbon chain lengths, the Koc values were estimated for the individual components using the MCI (Molecular Connectivity Index) approach of the KOCWIN v2.00 program followed by the determination of an overall weighted-average value using the mole fractions of all the individual components.
Specific details on test material used for the study:: Input data for the model: Representative SMILES of the individual constituents:
1. Dodecyl phosphate (iC12): C(C)(C)CCCCCCCCCOP(=O)([O-].[K+])[O-].[K+]
2. Tridecyl phosphate (iC13): C(C)(C)CCCCCCCCCCOP(=O)([O-].[K+])[O-].[K+]
3. Tetradecyl phosphate (iC14): C(C)(C)CCCCCCCCCCCOP(=O)([O-].[K+])[O-].[K+]
4. Didodecyl phosphate (2iC12): C(C)(C)CCCCCCCCCOP(=O)(OCCCCCCCCCC(C)C)[O-].[K+]
5. Dodecyl tridecyl phosphate (iC12iC13): C(C)(C)CCCCCCCCCOP(=O)(OCCCCCCCCCCC(C)C)[O-].[K+]
6. Ditridecyl phosphate (2iC13): C(C)(C)CCCCCCCCCCOP(=O)(OCCCCCCCCCCC(C)C)[O-].[K+]
7. Tridecyl tetradecyl phosphate (iC14iC13): C(C)(C)CCCCCCCCCCCOP(=O)(OCCCCCCCCCCC(C)C)[O-].[K+]
8. Ditetradecyl phosphate (2iC14): C(C)(C)CCCCCCCCCCCOP(=O)(OCCCCCCCCCCCC(C)C)[O-].[K+]
9. tris(11-methyldodecyl) phosphate (3iC13): C(C)(C)CCCCCCCCCCOP(=O)(OCCCCCCCCCCC(C)C)OCCCCCCCCCCC(C)C

See under test material information for composition details.
Computational methods:: Since the test substance is an UVCB with several constituents varying mainly in carbon chain lengths, the Koc values were estimated for the individual components using the MCI (Molecular Connectivity Index) approach of the KOCWIN v2.00 program followed by an determination of an overall weighted-average value using the mole fractions of all the individual components.

MCI based methodology:
PCKOCWIN (version 1) estimated Koc solely with a QSAR utilizing First Order Molecular Connectivity Index (MCI). This QSAR estimation methodology is described completely in a journal article (Meylan et al, 1992) and in a report prepared for the EPA (SRC, 1991). PCKOCWIN (version 2) utilizes the same methodology, but the QSAR has been re-regressed using a larger database of experimental Koc values that includes many new chemicals and structure types.
Reference: 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).

Validity of model
1. Defined endpoint: log Koc – soil adsorption coefficient of organic compounds.
2. Unambiguous algorithm:
log Koc = 0.5213 MCI + 0.60 + ΣPfN
MCI – molecular connectivity index, ΣPfN - summation of the products of all applicable correction factor coefficients available in the data set multiplied by the number of times (N) that factor is counted for the structure.
3. Applicability domain: Currently, there is no universally accepted definition of model domain. The training set of the model contains diverse molecules, so that the fragment library is abundant. It is however possible that a compound has functional groups or other structural features that are not represented in the training set and for which no fragment coefficients were developed. Additionally, there can be more instances of a given fragment than the maximum for all training set compounds. These points should be taken into consideration while interpreting test results.
Molecular weight limits of the training set: 32-665 g/mol
Log Kow limits: -2.11-9.10
4. Appropriate measures of goodness of fit, robustness and predictivity: for the statistics, training data set has been split up into two subsets: the one containing non-polar substances with no fragments subjected to corrections (i.e. those with ΣPfN = 0) and the one containing the remaining ones. For the non-polar set: N = 69 compounds, correlation coefficient R2= 0.967, standard deviation sd = 0.247 and average deviation ad = 0.199. For the second set: N = 447 compounds, correlation coefficient R2= 0.9, standard deviation sd = 0.34 and average deviation ad = 0.273. For the external validation data set: N = 158 compounds, correlation coefficient R2= 0.85, standard deviation sd = 0.583 and average deviation ad = 0.459. For the 516 compounds in the training set, 93% are within 0.6 log units and 100% within 1 log unit. For the accuracry graphs, please refer to the PDF under 'attached background material'.
5. Mechanistic interpretation if possible: The methodology and relationship between the first order molecular connectivity index (MCI) and adsorption coefficient is outlined in the reference paper: 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). MCI was initially successfully used to predict soil sorption coefficients for non-polar organics, and the developed new estimation method based on MCI and series of statistically derived fragment contribution factors made it useful also for the polar ones.
: Key result
Type:: log Koc
Value:: ca. 2.42 dimensionless
Remarks on result:: other: weighted average estimation using MCI method of KOCWIN v.2.00
Validity criteria fulfilled:: not applicable
Conclusions:: Using the MCI (Molecular Connectivity Index) approach of the KOCWIN v 2.00 program (EPI SUITE v 4.0), the weighted average log Koc of the test substance were calculated at 2.42.
Executive summary:: The soil adsorption coefficient (Koc) value for the test substance was estimated using the MCI (Molecular Connectivity Index) approach of the KOCWIN v 2.00 program (EPI SUITE v 4.1). Since the test substance is a UVCB with similar constituents varying mainly in carbon chain lengths, the Koc values were estimated for the individual components followed by the determination of an overall weighted-average value using the mole fractions of all the individual components. SMILES codes were used as the input parameter for the log Koc estimations for the individual constituents. The estimated log Koc of the individual constituents ranged from 3.23 to 10.18 and the weighted average log Koc values of the test substance was calculated at 2.42 (US EPA, 2017). This indicates a moderate potential for adsorption to organic matter (White, 2009). The evaluation of domain applicability indicated that the estimates for all the constituents are reliable and accurate.

Description of key information

The weighted average log Koc of the test substance, based on read across, was estimated to be 2.42 using the MCI (Molecular Connectivity Index) approach of the KOCWIN v 2.00 program (EPI SUITE v 4.1).

Key value for chemical safety assessment

Koc at 20 °C:: 263

Additional information

The soil adsorption coefficient (Koc) value for the read across substance, Phosphoric acid, mono- and di-isotridecyl esters, potassium salts, was estimated using the MCI (Molecular Connectivity Index) approach of the KOCWIN v 2.00 program (EPI SUITE v 4.1). Since the test substance is a UVCB with similar constituents varying mainly in carbon chain lengths, the Koc values were estimated for the individual components followed by the determination of an overall weighted-average value using the mole fractions of all the individual components. SMILES codes were used as the input parameter for the log Koc estimations for the individual constituents. The estimated log Koc of the individual constituents ranged from 3.23 to 10.18 and the weighted average log Koc values of the test substance was calculated at 2.42 (US EPA, 2017). This indicates a moderate potential for adsorption to organic matter (White, 2009). The evaluation of domain applicability indicated that the estimates for all the constituents are reliable and accurate.

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.

Components	SMILES	Molecular weight (Mi, g/mol)	Log Koc (based on MCI)	Log Koc * xi	Domain evaluation
Dodecyl phosphate (iC12)	C(C)(C)CCCCCCCCCOP(=O)([O-].[K+])[O-].[K+]	342.52	3.23	0.238992	ID
Tridecyl phosphate (iC13)	C(C)(C)CCCCCCCCCCOP(=O)([O-].[K+])[O-].[K+]	356.53	3.49	0.800691	ID
Tetradecyl phosphate (iC14)	C(C)(C)CCCCCCCCCCCOP(=O)([O-].[K+])[O-].[K+]	370.55	3.75	0.067403	ID
Didodecyl phosphate (2iC12)	C(C)(C)CCCCCCCCCOP(=O)(OCCCCCCCCCC(C)C)[O-].[K+]	472.74	6.31	0.085208	ID
Dodecyl tridecyl phosphate (iC12iC13)	C(C)(C)CCCCCCCCCOP(=O)(OCCCCCCCCCCC(C)C)[O-].[K+]	486.76	6.58	0.349781	ID
Ditridecyl phosphate (2iC13)	C(C)(C)CCCCCCCCCCOP(=O)(OCCCCCCCCCCC(C)C)[O-].[K+]	500.79	6.84	0.585927	ID
Tridecyl tetradecyl phosphate (iC14iC13)	C(C)(C)CCCCCCCCCCCOP(=O)(OCCCCCCCCCCC(C)C)[O-].[K+]	514.82	7.1	0.094202	ID
Ditetradecyl phosphate (2iC14)	C(C)(C)CCCCCCCCCCCOP(=O)(OCCCCCCCCCCCC(C)C)[O-].[K+]	528.84	7.36	0.020138	ID
tris(11-methyldodecyl) phosphate (3iC13)	C(C)(C)CCCCCCCCCCOP(=O)(OCCCCCCCCCCC(C)C)OCCCCCCCCCCC(C)C	645.05	10.18	0.033918	ID
potassium phosphate (K3PO4)	O=P([O-].[K+])([O-].[K+])[O-].[K+]	212.27		0	OD
potassium diphosphate (K4P2O7)	O(P(=O)([O-].[K+])[O-].[K+])P(=O)([O-].[K+])[O-].[K+]	330.34		0	OD
Water	HOH	18.02		0	OD
				2.42

SMILES : C(C)(C)CCCCCCCCCOP(=O)(O(K))O(K)	MW	MW
CHEM :	ID	665.02
MOL FOR: C12 H25 O4 P1 K2
MOL WT : 342.50
--------------------------- 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 ........... : 7.917
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 4.7267
Fragment Correction(s):
* OrganoPhosphorus [P=O], aliphatic ..... : -1.4940	ID	1
Corrected Log Koc .................................. : 3.2327

Estimated Koc: 1709 L/kg <===========

Koc Estimate from Log Kow:
-------------------------
Log Kow (Kowwin estimate) ......................... : -0.42
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 0.6928
Fragment Correction(s):
* OrganoPhosphorus [P=O], aliphatic ..... : 0.1033	ID	1
Corrected Log Koc .................................. : 0.7961

Estimated Koc: 6.254 L/kg <===========

SMILES : C(C)(C)CCCCCCCCCCOP(=O)(O(K))O(K)	MW	MW
CHEM :	ID	665.02
MOL FOR: C13 H27 O4 P1 K2
MOL WT : 356.53
--------------------------- 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 ........... : 8.417
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 4.9873
Fragment Correction(s):
* OrganoPhosphorus [P=O], aliphatic ..... : -1.4940	ID	1
Corrected Log Koc .................................. : 3.4934

Estimated Koc: 3114 L/kg <===========

Koc Estimate from Log Kow:
-------------------------
Log Kow (Kowwin estimate) ......................... : 0.07
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 0.9638
Fragment Correction(s):
* OrganoPhosphorus [P=O], aliphatic ..... : 0.1033	ID	1
Corrected Log Koc .................................. : 1.0672

Estimated Koc: 11.67 L/kg <===========

SMILES : C(C)(C)CCCCCCCCCCCOP(=O)(O(K))O(K)	MW	MW
CHEM :	ID	665.02
MOL FOR: C14 H29 O4 P1 K2
MOL WT : 370.55
--------------------------- 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 ........... : 8.917
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 5.2480
Fragment Correction(s):
* OrganoPhosphorus [P=O], aliphatic ..... : -1.4940	ID	1
Corrected Log Koc .................................. : 3.7540

Estimated Koc: 5676 L/kg <===========

Koc Estimate from Log Kow:
-------------------------
Log Kow (Kowwin estimate) ......................... : 0.56
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 1.2349
Fragment Correction(s):
* OrganoPhosphorus [P=O], aliphatic ..... : 0.1033	ID	1
Corrected Log Koc .................................. : 1.3382

Estimated Koc: 21.79 L/kg <===========

SMILES : C(C)(C)CCCCCCCCCOP(=O)(OCCCCCCCCCC(C)C)O(K)	MW	MW
CHEM :	ID	665.02
MOL FOR: C24 H50 O4 P1 K1
MOL WT : 472.74
--------------------------- 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 ........... : 13.833
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 7.8109
Fragment Correction(s):
* OrganoPhosphorus [P=O], aliphatic ..... : -1.4940	ID	1
Corrected Log Koc .................................. : 6.3170

Estimated Koc: 2.075e+006 L/kg <===========

Koc Estimate from Log Kow:
-------------------------
Log Kow (Kowwin estimate) ......................... : 6.81
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 4.6919
Fragment Correction(s):
* OrganoPhosphorus [P=O], aliphatic ..... : 0.1033	ID	1
Corrected Log Koc .................................. : 4.7953

Estimated Koc: 6.241e+004 L/kg <===========

SMILES : C(C)(C)CCCCCCCCCOP(=O)(OCCCCCCCCCCC(C)C)O(K)	MW	MW
CHEM :	ID	665.02
MOL FOR: C25 H52 O4 P1 K1
MOL WT : 486.76
--------------------------- 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 ........... : 14.333
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 8.0716
Fragment Correction(s):
* OrganoPhosphorus [P=O], aliphatic ..... : -1.4940	ID	1
Corrected Log Koc .................................. : 6.5776

Estimated Koc: 3.781e+006 L/kg <===========

Koc Estimate from Log Kow:
-------------------------
Log Kow (Kowwin estimate) ......................... : 7.30
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 4.9629
Fragment Correction(s):
* OrganoPhosphorus [P=O], aliphatic ..... : 0.1033	ID	1
Corrected Log Koc .................................. : 5.0663

Estimated Koc: 1.165e+005 L/kg <===========

SMILES : C(C)(C)CCCCCCCCCCOP(=O)(OCCCCCCCCCCC(C)C)O(K)	MW	MW
CHEM :	ID	665.02
MOL FOR: C26 H54 O4 P1 K1
MOL WT : 500.79
--------------------------- 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 ........... : 14.833
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 8.3322
Fragment Correction(s):
* OrganoPhosphorus [P=O], aliphatic ..... : -1.4940	ID	1
Corrected Log Koc .................................. : 6.8383

Estimated Koc: 6.891e+006 L/kg <===========

Koc Estimate from Log Kow:
-------------------------
Log Kow (Kowwin estimate) ......................... : 7.79
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 5.2340
Fragment Correction(s):
* OrganoPhosphorus [P=O], aliphatic ..... : 0.1033	ID	1
Corrected Log Koc .................................. : 5.3373

Estimated Koc: 2.174e+005 L/kg <===========

SMILES : C(C)(C)CCCCCCCCCCCOP(=O)(OCCCCCCCCCCC(C)C)O(K)	MW	MW
CHEM :	ID	665.02
MOL FOR: C27 H56 O4 P1 K1
MOL WT : 514.82
--------------------------- 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 ........... : 15.333
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 8.5929
Fragment Correction(s):
* OrganoPhosphorus [P=O], aliphatic ..... : -1.4940	ID	1
Corrected Log Koc .................................. : 7.0989

Estimated Koc: 1.256e+007 L/kg <===========

Koc Estimate from Log Kow:
-------------------------
Log Kow (Kowwin estimate) ......................... : 8.28
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 5.5050
Fragment Correction(s):
* OrganoPhosphorus [P=O], aliphatic ..... : 0.1033	ID	1
Corrected Log Koc .................................. : 5.6084

Estimated Koc: 4.058e+005 L/kg <===========

SMILES : C(C)(C)CCCCCCCCCCCOP(=O)(OCCCCCCCCCCCC(C)C)O(K)	MW	MW
CHEM :	ID	665.02
MOL FOR: C28 H58 O4 P1 K1
MOL WT : 528.84
--------------------------- 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 ........... : 15.833
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 8.8535
Fragment Correction(s):
* OrganoPhosphorus [P=O], aliphatic ..... : -1.4940	ID	1
Corrected Log Koc .................................. : 7.3596

Estimated Koc: 2.289e+007 L/kg <===========

Koc Estimate from Log Kow:
-------------------------
Log Kow (Kowwin estimate) ......................... : 8.77
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 5.7761
Fragment Correction(s):
* OrganoPhosphorus [P=O], aliphatic ..... : 0.1033	ID	1
Corrected Log Koc .................................. : 5.8794

Estimated Koc: 7.575e+005 L/kg <===========

SMILES : C(C)(C)CCCCCCCCCCOP(=O)(OCCCCCCCCCCC(C)C)OCCCCCCCCCCC(C)C	MW	MW
CHEM :	ID	665.02
MOL FOR: C39 H81 O4 P1
MOL WT : 645.05
--------------------------- KOCWIN v2.00 Results ---------------------------

Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 21.250
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 11.6772
Fragment Correction(s):
* OrganoPhosphorus [P=O], aliphatic ..... : -1.4940	ID	1
Corrected Log Koc .................................. : 10.1832

Estimated Koc: 1e+010 L/kg <===========

Koc Estimate from Log Kow:
-------------------------
Log Kow (Kowwin estimate) ......................... : 16.86
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 10.2509
Fragment Correction(s):
* OrganoPhosphorus [P=O], aliphatic ..... : 0.1033	ID	1
Corrected Log Koc .................................. : 10.3542

Estimated Koc: 2.261e+010 L/kg <===========