Reaction product of m-tolylidene diisocyanate and cyclohexylamine and cyclohex-1,2-ylenediamine and (Z)-octadec-9-enylamine

Endpoint summary

Description of key information

Physico-chemical endpoints are completed based on test data following standard guidelines, QSAR modelling and data waivers. All data are therefore considered to be reliable and relevant for the endpoint concerned.

Appearance / Physical state / Colour

The test item is an off-white to light yellow solid at room temperature as reported in the test item section (Cage 2018a) of a GLP-compliant experimental study.

Melting point/freezing point

In the study Cage (2018a) the melting temperature of the test item was not determinable as the test item decomposed at temperatures above approximately 174 °C without melting. The study was conducted according to OECD TG 102 guideline and EU Method A.1. In the study Puke (2009) melting of the test item begins at 177.8 °C, the second melting point is 204.5 °C and the third melting point is in the range 232.0 – 232.8 °C. The study follows EC method A.1 using the differential scanning calorimeter method.

Boiling point

The initial boiling point of the test item was at 282 °C, corrected to a barometric pressure of 101.325 kPa (Fieseler 2009a). The test item is a UVCB substance and due to this a range of boiling is expected. Additionally, during the test the colour of the test item changed from white-yellowish to light brown. The study was conducted using the capillary method according to Siwoloboff and in accordance with EU Method A.2., OECD 103 and US EPA 830.7220 guidelines.

Density

The relative density was determined to be 1.01 to 1.068 at 20°C (Fieseler 2009b and Dunning 2018). The studies were conducted according to OECD 109 guideline and E.U. Method A.3.

Particle Size Distribution

This endpoint was waived as in accordance with column 2 of REACH Annex VII, the granulometry study does not need to be conducted as the substance is marketed or used in a non-solid or granular form.

Vapour Pressure

The vapour pressure of the test item was determined by QSAR modelling to be in the range 1.14 x 10^-35 to 6.15 x 10^-15 Pa. Standard test methods, according to OECD guideline 104, are able to measure vapour pressure from 10 x 10^-10 Pa to 10 x 10⁵ Pa. Predicted vapour pressure for the substance is below 10 x 10^-10 Pa, therefore QSAR modelling has been performed for this endpoint.

Partition coefficient

The partition coefficient (Log Kow) of the test item was determined using the SPARC (v6.0), ALOGPS and KOWWIN (v1.68) QSAR models to be in the range of 7.16 – 11.97 at 25 °C in the key study. QSAR modelling was used to fulfil this endpoint due to the low water solubility of the test item and as it is a UVCB with multiple Kow values likely. In a supporting study Log Pow values were determined to be 2.6 and 2.9 at 25 ± 1 °C (Mollandin 2009). However, the structures associated with the peaks were not identified. The test item is a UVCB and contains more than two components, other components probably do not elute with the used chromatographic conditions. The other components are expected to have different Log Pows. This study is therefore used as supporting data.

Water Solubility

The water solubility of the test item was determined using the SPARC (v6.0), ALOGPS, WSKOWWIN (v1.42) and WATERNT (v1.01) QSAR models and the average of the geometric mean water solubilities of the constituents was 6.75 x 10^-10 mg/L. Due to the low water solubilities of these substances, below the limit of detection (LoD) or Limit of Quantification (LoQ) for standard methods the water solubility was predicted by QSAR modelling. In the supporting study, the water solubility of the test item was estimated to be 1.5 ± 0.2 mg test item/L (Mollandin 2010). However, the results used to calculate the test item water solubility were below the instrumental LoQ.

Surface Tension

This endpoint was waived as in accordance with column 2 of REACH Annex VII, the surface tension study does not need to be conducted as this substance has a water solubility below 1 mg/L at 20°C. Also, based on the structure of the substance, surface activity is not expected or predicted and surface tension is not a desired property of the material.

Flashpoint

This endpoint was waived as in accordance with ECHA Guidance on information requirements and chemical safety assessment, Chapter R7a: endpoint specific guidance, the flash point study does not need to be conducted as this substance is a solid at room temperature.

Auto flammability

The test item was found to not self-ignite below 400 °C (Fieseler 2009c and Cage 2018b). The studies were conducted according E.U. Method A.16.

Flammability

The test item was found to be not flammable in preliminary tests, and therefore, the main tests were not required to be conducted and the substance is not classified as flammable (Fieseler 2009d and Dunning 2018). The study was conducted according to E.U. Method A.10.

Explosiveness

This endpoint was waived as in accordance with column 2 of REACH Annex VII, the explosive properties studies do not need to be conducted as there are no chemical groups associated with explosive properties present in the substance

Oxidising Properties

This endpoint was waived as in accordance with column 2 of REACH Annex VII, the oxidising properties study does not need to be conducted as the substance is incapable of reacting exothermically with combustible materials on the basis of the chemical structure.