4,4',4''-(ethan-1,1,1-triyl)triphenol

Endpoint summary

Additional information

The test substance (CAS No. 27955-94-8) is a solid at 20°C and 101.3 kPa. The melting point was measured in accordance with EEC Dir. 67/548, Annex V, A1 as published in 84/449/EEC using a commercial metal block melting point apparatus and found to range between 244°C to 248°C (HRC Report No. HST 333/90874).

A boiling point of 470.92°C (Adapted Stein and Brown Method) was calculated using MPBPVPWIN v1.43 (QPRF and QMRF documentation are provided).

Density of the test substance is 1.226 g/L at 20 ± 0.5°C and was measured according to the pycnometer method as described in ISO Recommendation R1183 and was used in accordance with EEC Dir. 67/548, Annex V, A3 as published in 84/449/EEC (HRC Report No. HST 333/90874).

Granulometry was conducted according to OECD Guideline Method 110 (Particle Size Distribution/Fibre Length and Diameter Distributions). The particle size distribution of the test substance was between 0.739 and 419.0 µm equivalent spherical diameter, with 0.05% by volume less than or equal to 2.039 µm, 8.66% greater than or equal to 199.3 µm and 91.29% between 2.039 and 199.3 µm. The data indicates that only approximately 1% of the particles would be likely to have an aerodynamic diameter of less than 10 µm (HRC Report No. HST 413/952309).

The vapour pressure of the test substance was measured as 4.99E-7 Pa at 25°C. The vapour pressure was determined using the vapour pressure balance method in accordance with EEC Dir. 67/548, Annex V, A4 as published in 84/449/EEC (HRC Report No. HST 333/90874).

The octanol/water partition co-efficient Log Kow (Pow) was measured to be 3.88 at 20°C. The partition coefficient was measured using the stir flask method. The determination was made in accordance with EEC Dir. 67/548, Annex V, A8 as published in 84/449/EEC (HRC Report No. HST 333/90874).

The water solubility is reported as 25.1 mg/L at 20°C at pH 4 - 6. The flask shaking method was used as described in EEC Dir. 67/548, Annex V, A6 as published in 84/449/EEC (HRC Report No. HST 333/90874).

Surface tension of a 90% saturated aqueous solution of the test substance was determined as 71.6 mN/m at 25.5°C. The test was performed with a direct reading surface tension/torsion balance using the OECD harmonized ring method according to EEC Dir. 67/548, Annex V, A5 as published in 84/449/EEC (HRC Report No. HST 333/90874).

In accordance with Section 2 of REACH Annex XI, information requirement section 7.9, a flash point study is not required if the estimated flash point is >200°C. Using Shebeko's method, the estimated value obtained is 550°K. Shebeko's method is the DIPPR(R) 801 recommended method for estimating flash points.

The test substance did not ignite nor did its temperature exceed 400°C during the test. The test substance does not therefore possess autoflammable properties under the test conditions used. The autoflammability of the test substance was determined according to EEC Dir. 67/548, Annex V, A16 as published in 84/449/EEC (HRC Report No. HST 333/90874).

The test substance was tested in accordance with EEC Directive 67/548, Annex V, using the methods described in A.10, A.12, and A.13 as published in 84/449/EEC and was found to be not flammable under all of these test conditions (HRC Report No. HST 333/90874).

The test substance does not explode under the effect of a flame, is not sensitive to shock, and is not sensitive to friction. The test substance was tested in accordance with EEC Directive 84/449/EEC, Annex V, using the method described in A.14 Explosive Properties. The test substance was tested for thermal sensitivity (effect of a flame) using the Koenen test, for mechanical sensitivity (shock) using the BAM Fallhammer test, and mechanical sensitivity (friction) using the BAM Friction apparatus as described in the Directive 84/449/EEC (HRC Report No. HST 333/90874).

The test substance is non-oxidising. The oxidising properties were determined in accordance with EEC Dir. 67/548, Annex V, A17 as published in 84/449/EEC (HRC Report No. HST 333/90874).

Measurement of stability in organic solvents was waived. In accordance with Column 2 adaptation statement of REACH Annex IX information requirement section 7.15, this study does not need to be conducted since the stability in organic solvents is not considered critical. This would be assessed in individual studies where organic solvents are used.

Measurement of dissociation constant was attempted according to OECD 112. Due, in part, to the low water solubility of the test substance and the inherent difficulties of determining pKa values in the pKa 10 range using potentiometric methodologies, no pKa value could be determined. This data supports the originally submitted data waiver that the study was not technically feasible, as the substance cannot dissociate due to a lack of relevant functional groups. However, to provide a quantitative estimate of dissociation constant, four different calculation approaches were used to generate a pKa for the test substance. These were ACD Labs v12.0, SPARC v4.5, Pipelind Pilot v12.0, and a substituent fragment method. The predictions are detailed in the corresponding QPRFs attached in IUCLID5. The four approaches give comparable results for the pKa of the test substance, and are in agreement with what a pKa would be expected for a phenol. As part of a weight of evidence approach, the estimated pKa values derived are in agreement with that for phenol itself which has a measured value of 9.99. Accordingly, a pKa for the test substance would be expected to be on the order of 10.

Measurement of viscosity is not required. In accordance with Section 2 of REACH Annex XI, information requirement section 7.17, this study does not need to be conducted on solid materials or gases. According to ECHA Chapter 7 guidance, viscosity measurement is only relevant to liquids.

For details on references see the IUCLID dataset.