Printing Date 2013-08-05 13:47:46 CEST Restriction of specific regulatory purposes EU: REACH

Owner 2-Bute nedioic acid (E)-, di-C8-18-alkyl esters, CAS 68610-90-2 / Legal entity owner 

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05.08.2013 This document is directed to USEPA pursuant the Toxic Substances Control Act (TSCA). This document is the property of the sponsor and may be used only for that purpose intended by the sponsor and as authorized under applicable law. Every other or additional use, exploitation, reproduction, publication or submission to other parties requires the written permission of the sponsor, except as otherwise required by applicable law (e.g., TSCA). The use of these studies/documents for regulatory, registration or other commercial purposes [including but not limited to Registration, Evaluation, Authorization and Restriction of Chemical Substances (REACH)], without the express written permission of the sponsor is unauthorized and strictly prohibited.

## Endpoint study record: WoE, RA - A C18 FA component,

, 2012, SPARC v4.6, RL2

Administrative Data

Data source Reference

Data access


### Materials and methods Type of method
Principles of method if other than guideline

GLP compliance

Test materials Identity of test material same as for substan ce defined in section 1 (if not read-across)

Details on test material

Any other information on materi als and methods incl. tables UUID IUC5-92bb8194-3ecf-4254-af24-573501fe7e67 Dossier UUID 0 Author Date 2012-02-14 14:21:49 CET Remarks

EU: REACH Purpose flag weight of e vidence; robust study summary Study result type (Q)SAR Reliability 2 (reliable with restrictions) Rationale for reliabilit y incl. deficiencies Accepted calculation method

Reference

type Author Year Title Bibliographic source Testing laboratory Report no. Owner company Company study no. Report date study report 2012 SPARC v 4.6 calculation with 2- Butenedioic acid (E)-, di-C8-18- alkyl esters 201 20210- szy-1 Fatty acid ester umbrella consortium (FEUC), PFAE linear subgroup 2012- 02-10

data submitter is data owner

other: QSAR

Calculation with use of SPARC online calculator v4.6, self interaction physical process models for estimation of saturated vapour pressure.

no

no

- Name of test material (as cited in study report): C18 FA component of 2-butenedioic acid (E)-, di-C8-18-alkyl esters - Molecular formula (if other than submission substance): C40 H76 O4 - Molecular weight (if other than submission substance): 621.0 g/mol - Smiles notation: CCCCCCCCCCCCCCCCCCOC(=O)C=CC(=O)OCCCCCCCCCCCCCCCCCC - Analytical purity: not applicable
Input data: 

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05.08.2013SMILES:CCCCCC CCCCCCCCCCCCOC(=O)C=CC(=O) OCCCCCCCCCCCCCCCCCC T = 20 °C Melting point = 32 °C Self interaction physical process mode ls (or solute-solute physical process models) applied in SPARC online calculator v 4.6 estimate the saturated vapour pressure of organic compounds. The prediction methodology was developed at the University of Georgia through grants from U.S. Environmental Protection Agency and is outlined in the following documents: Carreira L.A., Hilal S., Karickhoff S.W. “Estimation of Chemical Reactivity Parameters and Physical Properties of Organic Molecules Using SPARC”(Book Chapter) Theoretical and Computational Chemistry, Quantitative Treatment of Solute/Solvent Interactions, Eds. P. Politzer and J.S. Mu rray, Elsevier Publishers 1994. Hilal S.H., Carreira L.A., Karickoff S.W., “Prediction of the Va por Pressure, Boiling Point, Heat of Vaporization and Diffus ion Coefficient of Organic Compounds”, QSAR & Combinatorial Science, 565 22 (2003). Hilal S.H., Karickoff S.W., Carreira L.A. “V erification and valid ation of the SPARC model” U.S. Environmental Protection Agency, EPA/600/R-03/033, March 2003 Validity of the model accordin g to the OECD principles: 1. De fined endpoi nt: Lo garithmic vapour pressure log P (P in atm), calculated at 25 °C and subsequently recalculated in order to ob tain the P value in Pa. Estimations are possible at any temperature. 2. Un ambiguous algorith m: Th e computational approaches in SPARC are utilising a conventional LFER (Linear Free Energy Relati onships), SAR (Structure Ac tivity Relationships) and PMO (Perturbed Molecu lar Orbital) theory. Vapour pressure P i of a substance, i, is calculated according to the equation: log P i = - ∆ G ii(interaction) /(2.303RT) + log T + C wh ere ∆ G ii(interaction) describes the change in the intermolecular interactions acco mpanying liquid to gas vaporization, log T + C describes the change in the entropy contribution associated with the volume change in going from the liquid to the gas phase. The intermolecular interactions in the liquid phase are expressed as a sum of dispersion, induction, dipole-dipole, and H-bonding components: ∆ G interaction = ∆ G dispersion + ∆ G induction + ∆ G dipole-dipole + ∆ G H-bond I t is assumed that they have different (b ut constant) ratio of enthalpic to entropic contributions to the free energy process at 25 °C. Each of the interaction mechanisms is expressed through a set of pure 

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### Results and discussions Vapour pressure components descriptors: liquid density- based volume, molecular polarizability, microscopic bond dipole and hydrogen bonding parameters, which are calculated directly from the structure (SMILES query). The interactions in a gas phase are ignored. Crystalenergy contributions are important for substances which are solids at 25 °C. SPARC estimates the crystal energy contributions assuming that at the melting point ∆ G ii is zero. The algorithm is described in Hil al S.H., Carreira L.A., Karicko ff S.W., “Prediction of the Vapor Pressure, Bo iling Point, Heat of Vapo rization and Diffusion Coefficient of Organic Compounds”, QSAR & Combinatorial Science, 565 22 (2003) and the references cited there. Descriptors are generated with the SPARC online calculator v 4.6. 3. Appl icabili ty domain: Cu rrently, there is no universally accepted definition of model domain. SPARC physical property models have been designed and parameterized to be applicable to any organic chemical structure. The calculation may be performed at any temperature for non-polar and polar substances which are liquids and solids. Vapour pressure can be predicted at 25 °C within the experimental error over a wide range of molecular structures and measurements (over 8 log units: -6 log atm to 2 log atm). Data sets contain si mple molecules (hyd rocarbons, singledipole compounds and small multipole dipole compounds such as multihalogenated benzene) and complicated compounds that are large and have multiple dipole and H-bond substituents (e .g. azo dyes, imidasole, triazine, trizol, pesticides and pharmaceutical drugs). 4. Ap propriate measures of goodness of fit, robustness and pred ictivity. S PARC calculator was trained on 315 non-polar and polar organic molecules at 25 °C. The performance on the set of 747 compounds with measured and not extrapolated vapour pressure values at 25 °C is characterised with the following statistical measures: N = 747 (including 447 non-polar and 300 polar compounds) R2 = 0.994 RMS deviation error = 0.15log atm Verification and validation is described in detail in Hilal S.H., Karickoff S.W., Carreira L.A. “Verification and validation of the SPARC model” U.S. Environmental Protection Agency, EPA/600/R-03/033, March 2003. 5. Mechanis tic interpre tation, if possibl e: Va pour pressure is calculated on the basis of intermolecular interactions according to the algorithm described in 2. The mechanistic character of the method is achieved by definition. Complete description of methodology is outlined in: Carreira, L. A., S. Hilal and S. W. Karickhoff, "Estimation of Chemical Reactivity Parameters and Physical Properties of Organic Molecules Using SPARC," (Book Chapter), Theoretical and Computational Chemistry, Qu antitative Treatment of So lute/Solvent Interactions, Eds. P. Politzer and J. S. Murr ay, Elsevier Publishers, 1994.

0 Pa 20 °C Remarks Calculated value 5.71E-15 Pa 

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05.08.2013Any other information on results incl. tables



### Overall remarks, attachments Remarks on results including tables and figures QSAR result; transition/decomposition is not specified/reported. For detailed description of the model and its applicability, see "Any other information on materials and methods incl. tables".

The substance fits in the applicability domain of the model. The prediction is valid and can be used for classification and risk assessment. 

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