Methyl α-D-glucoside

Endpoint summary

Additional information

Physico-chemical properties of alpha methyl glucoside

 

Alpha methyl glucoside is a solid at room temperature and 1013 hPa. Handbook data revealed that alpha methyl glucoside has a melting point of 168°C and a boiling point of 200°C at 26.57 Pa.

According to the Merck Index of chemicals and biologicals, 15 th edition (2013), the density of alpha methyl glucoside was reported to be 1.46 g/cm³ at 30°C.

In a study conducted according to ISO 13320 the particle size distribution of alpha methyl glucoside was determined using laser diffraction methods. The median particle size was D50 = 100 µm. The averages of three measurements were: D10 = 12 µm, D50 = 100 µm, D90 = 233 µm

The vapour pressure of alpha methyl glucoside was determined by QSAR prediction with EpiSuite TM; MPBPWIN v1.43. The model estimates the vapour pressure using the boiling point and the melting point and is validated by a huge training set of substances with experimentally determined vapour pressures. The vapour pressure of D-Glucose is available in the dataset, thus, falling into the applicability domain of the model. Furthermore, since there is currently no defined and universally accepted applicability domain predictions with substances which are not in the defined range of molecular weight are considered to be less accurate. However, the test items core structure can be found in the training sets of the model and its molecular weight is also inside the defined range of molecular weight, thus, the results obtained by the present prediction are considered valid and sufficient to fulfil the requirements of Regulation (EC) No 1907/2006 (REACH).

The partition coefficient of alpha methyl glucoside was determined by QSAR prediction with EpiSuite TM; KOWWIN v.1.68 and ACD/Percepta. The first model estimates the partition coefficient using the fragment constant methodology and is validated by a huge training set of substances with correct estimated logKow. The partition coefficient of structurally similar D-Glucose is available in the dataset, thus, the substance falls into the applicability domain of the model. However, since there is currently no defined and universally accepted applicability domain predictions with substances which are not in the defined range of molecular weight are considered to be less accurate. However, the test items fragments can be found in the validation and training sets of the model and its molecular weight is also inside the defined range of molecular weight, thus, the results obtained by the present prediction are considered valid and sufficient to fulfil the requirements of Regulation (EC) No 1907/2006 (REACH).

The second model estimates the partition coefficient using the fragment constant methodology as well and is validated by a huge training set of substances. The partition coefficient of the structurally very similar beta-D-Galactopyranoside, ethyl is available in the dataset, thus, alpha methyl glucoside is considered to fall also into the applicability domain of the second model. Furthermore, predictions for substances which are listed in the model description are considered to be less accurate. However, the test items fragments can be found in the validation and training sets of the model, thus, the results obtained by the present prediction are considered valid and sufficient to fulfil the requirements of Regulation (EC) No 1907/2006 (REACH). Both values were in the same order of magnitude thus the mean value was determined for further calculations. Mean value:-2.35

According to the Merck index, 15th edition, the water solubility of alpha methyl glucoside is 1080 g/L at 20°C. In the published study of Yalkowsky, SH & Dannenfelser, RM (1992) the water solubility of alpha methyl glucoside was reported to be 3.85E005 mg/L at 17°C. Both reported values are above the threshold value of 100 g/L and thus the substance is regarded to be readily soluble. Since the value reported by the Merck index (15th Edition) was measured at 20°C the water solubility is considered to be 1080 g/L.

In a preliminary test according to EC method A.10., alpha methyl glucoside proved to be not highly flammable. According to CRC handbook of chemistry and physics (2005), the dissociation constant of alpha methyl glucoside is 13.71 at 25°C.

Based on structure and due to its physical appearance alpha methyl glucoside is considered to be not surface active, explosive, oxidising nor exhibits a flash point or self ignition. Thus, testing for the respective physicochemical properties was omitted.