2,2-bis[[(2-ethyl-1-oxohexyl)oxy]methyl]propane-1,3-diyl bis(2-ethylhexanoate)

Partition coefficient

Description of key information

Conclusions regarding the partition coefficient of 2,2 -bis[[(2 -ethyl-1 -oxohexyl)oxy]methyl]propane-1,3 -diyl bis(2 -ethylhexanoate) (Hatcol 3346) are based on read across from analogue substances of a known category (Notified under Directive 67/548/EEC (NONS) in 2003/2004). The log Kow for 2,2 -bis[[(2 -ethyl-1 -oxohexyl)oxy]methyl]propane-1,3 -diyl bis(2 -ethylhexanoate) shall be considered as > 6.7.

Key value for chemical safety assessment

Log Kow (Log Pow):

6.7

at the temperature of:

25 °C

Additional information

REACH Annex XI, Paragraph 1.5 onGrouping of substances and read-across approach states as follows:

 

Substances whose physicochemical, toxicological and ecotoxicological properties are likely to be similar or follow a

regular pattern as a result of structural similarity may be considered as a group, or ‘category’ of substances. Application

of the group concept requires that physicochemical properties, human health effects and environmental effects or environmental fate may be predicted from data for reference substance(s) within the group by interpolation to other substances in the group (read-across approach). This avoids the need to test every substance for every endpoint. The Agency, after consulting with relevant stakeholders and other interested parties, shall issue guidance on technically and scientifically justified methodology for the grouping of substances sufficiently in advance of the first registration deadline for phase-in substances.

 

The similarities may be based on:

 

(1) a common functional group;

(2) the common precursors and/or the likelihood of common breakdown products via physical and biological

processes, which result in structurally similar chemicals; or

(3) a constant pattern in the changing of the potency of the properties across the category.

If the group concept is applied, substances shall be classified and labelled on this basis.

 

In all cases results should:

— be adequate for the purpose of classification and labelling and/or risk assessment,

— have adequate and reliable coverage of the key parameters addressed in the corresponding test method referred

to in Article 13(3),

— cover an exposure duration comparable to or longer than the corresponding test method referred to in

Article 13(3) if exposure duration is a relevant parameter, and

— adequate and reliable documentation of the applied method shall be provided.

Read across to this structural analogue is considered appropriate, as the substance shares a common data set and structure. Tabulated data below demonstrates the available study. This demonstrates similar characteristics across the group in terms of physico-chemical and toxicological behaviour. As such, it is deemed appropriate to read across to available data to fulfil this endpoint. 

Endpoint	Guideline	CAS 144971-11-9	CAS 131459-39-7	CAS 452-180-9	CAS 7299-99-2
Physchem
Melting/freezing / Pour point	OECD 102	< -80.5	< -36	-30	9 deg C
Boiling point	OECD 103	dec >175 deg C	399 deg C	386 deg C	415 deg C
Relative density	OECD 109	0.97	0.96	0.97	0.9634
Vapour pressure	OECD 104	5.7 E-03	1.9	0.38	0.000000306 Pa at 20 °C
Water solubility	OECD 105	<0.2 mgl	<0.1 mg/l	<0.2 mmg/l	< 0.4 µg/l.
n-Octanol-water partition coefficient	OECD 117 / 107	>6.7*	>7.0*	>6.7*	Read-across: > 6.7; Calculated at 12.34
Flash point or flammability	EU A9 / A10	215.5 deg c	260 deg c	274 deg c	213 deg c
Explosivity	EU 14	waived	waived	waived	Not explosive
Auto-flammability	EU A15	405	400	415	waived as FP > 200 Deg C
Viscosity	OECD 114	Not listed	Not listed	Not listed	44 at 40°C 6.2 at 100°C
Mammalian Toxicity
Acute oral toxicity	OECD 423	> 2000	> 2000	> 2000	> 2000 mg/kg bw
Ames test	OECD 471	negative	No data	negative	Negative

 

All members of the category have high partition coefficients (n-octanol/water), expressed as log Kow, due to their hydrophobic nature. Based on structural similarities of the substance of interest and the members of the category it was concluded that it was justified to apply read-across for the partition coefficient of 2,2 -bis[[(2 -ethyl-1 -oxohexyl)oxy]methyl]propane-1,3 -diyl bis(2 -ethylhexanoate). Thus, the partition coefficient Kowof EC 230-743-8 is > 5011873, which corresponds with a log Kow of > 6.7.     

 In order to give an indication of the possible log Kowof substance EC# 230 -743 -8, this property was calculated using EPISuite 4.0:The stated log Powvalue was estimated with KOWWIN Program (v1.67).

A partition coefficient in excess of 3 is considered to be of concern as potential for bioaccumulation. The likely reliability of the log Pow is, however, considered to diminish above a value of 6. Substances with log Pow between 3 and 6 are considered highly accumulating; however no substantial bioconcentration is assumed for compounds having log Pow with values less than 3 or greater than 6. This correlation has been validated by comparison of published BCF values with the respective calculated log Pow values; the results generally revealing increasing BCF values with increasing log Pow. For compounds having log Pow greater than 6, a gradual decrease of the BCF is observed[1]. It has been hypothesised within the published literature that a high log Pow is more an effect of solubility than a tendency of the substance to be lipophilic.

Suitable references for this are listed in:

Nagel, R; Loskill, R.: Bioaccumulation in Aquatic Systems - Contributions to the Assessment.Proceedings of an International Workshop Weinheim: VCH Verlagsgesellschaft, Fraunhofer IUCT (now IME), 1991 ISBN: 3-527-28395-1 pp.43-66 : Abb.,Tab.

Gary M Rand: Fundamentals of Aquatic Toxicology, Effects, Environmental Fate and Risk Assessment Second Edition; Taylor & Francis, 1995, ISBN:1-56032-091-5 pp.626-629

Guidance for Meeting the SIDS Requirements: Chemical Right-to-Know Initiative, http://www.epa.gov/opptintr/chemrtk/sidsappb.htm, Section 2.5

The Revised GESAMP Hazard Evaluation Procedure for Chemical Substances Carried by Ships, IMO/FAO/UNESCO±IOC/WMO/WHO/IAEA/UN/UNEP, Joint Group of Experts on the Scientific Aspects of Marine Environmental Protection (GESAMP),The Revised GESAMP hazard evaluation procedure; Pow ca. >7.0 equates to BCF not measurable.