5,5'-{ethane-1,2-diylbis[thio-1,3,4-thiadiazole-5,2-diyldiazene-2,1-diyl(5-amino-3-tert-butyl-1H-pyrazole-4,1-diyl)]}diisophthalic acid

Explosiveness

Administrative data

Endpoint:

explosive properties of explosives

Type of information:

other: prediction The structure was assessed for chemical groups that imply explosive properties.

Remarks:

Examples of such groups are C-C unsaturated, C-metal, N-metal, contiguous oxygen atoms, contiguous nitrogen atoms, N-halogens, O-halogens, N-O and thermal analysis using DSC was also undertaken

Adequacy of study:

key study

Study period:

14 April 2011 and 21 April 2011.

Reliability:

1 (reliable without restriction)

Justification for type of information:

1. HYPOTHESIS FOR THE ANALOGUE APPROACH
The read-across is based on the hypothesis that the Source and Target substances will have similar toxicological and ecotoxicological properties, due to their extremely close physico-chemical properties and structural similarities. For example, both the Source and Target substances are mono-constituents which share structural similarities and contain the same functional groups.
The Source substance has a comprehensive data set generated for a REACH Annex VII registration and this along with its similarity to the Target substance are considered sufficient to consider the read-across an appropriate adaptation to the standard information requirements of Annex VII of the REACH regulation for the Target substance in accordance with the provisions of Annex XI, 1.5 of the REACH regulation.
As can be seen from the structure the Source substance and the Target substance are structurally identical the difference lies in the salt form i.e. the counter ion. In the case of the Source substance the counter ion is a potassium ion whereas in the Target substance the counter ion is a hydrogen .
SOURCE TARGET
mono-constituent substance mono-constituent substance

Potassium salt
Free acid


Both the Source and Target substances have similar molecular weights of 1073 and 921 respectively. The difference in molecular weight is due to the counter ions. The Source substance is the potassium salt of the Target substance.


2. SOURCE AND TARGET CHEMICAL(S) (INCLUDING INFORMATION ON PURITY AND IMPURITIES)

The Source and Target substance have similar purity profiles. Water is the main impurity in both substances. Both substances contain impurities that are analogues of the Source molecule. Neither substance contains purposely added diluents or additives.
The Source and Target are manufactured using the same chemical synthetic route. The difference in salt form is the difference between the two substances.

3. ANALOGUE APPROACH JUSTIFICATION
The Target substance is the free acid salt of the Source substance, hence the Target contains all the same functional groups as the Source substance. It is anticipated that the physicochemical results of the Target and the Source substance will be very similar.
It is expected that the water solubility of the Target Substance will be slightly lower than the Source substance, although environmental conditions will impact on the degree of solubility. Even though the water solubility values are differ , both the Source and Target substance are extremely water soluble and neither will have a tendency to partition into lipids or body fats. The potential for systemic absorption is considered to be low for both substances as their bioavailability is expected to be low due to the high molecular weights of the molecules and low lipophilicity, which precludes easy passage across biological membranes.
For the full read across assessment dossier see the attached Read-across assessment framework report


4. DATA MATRIX
See Read-Across Assessment Framework Report

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2011

Report date:

2011

Materials and methods

Test guideline

Qualifier:

according to guideline

Guideline:

EU Method A.14 (Explosive properties)

Deviations:

no

GLP compliance:

no

Test material

Test material information

Constituent 1

Reference substance name:

Tetra potassium 5,5'-[ethane-1,2-diylbis[thio-1,3,4-thiadiazole-5,2-diyldiazene-2,1-diyl(5-amino-3-tert-buyl-1H-pyrazole-4,1-diyl)]}diisophthalate

EC Number:

700-616-6

Cas Number:

849608-59-9

Molecular formula:

C36H32K4N14O8S4

IUPAC Name:

Tetra potassium 5,5'-[ethane-1,2-diylbis[thio-1,3,4-thiadiazole-5,2-diyldiazene-2,1-diyl(5-amino-3-tert-buyl-1H-pyrazole-4,1-diyl)]}diisophthalate

Test material form:

solid

Results and discussion

Small-scale preliminary tests

Small-scale preliminary tests 1

Key result

Parameter:

other: Based on a consideration of the structure.

Remarks on result:

other: Groups within the structure indicate the possibility of explosive properties.

Small-scale preliminary tests 2

Key result

Parameter:

other: Thermal analysis by differential scanning calorimetry

Remarks on result:

other: The differential Scannning calorimetry showed no signifncant exotherms when heated to 500 degrees C.

Any other information on results incl. tables

Results

There are groups within the structure that indicate the possibility of explosive properties. However the DSC showed no significant exotherms when heated to 500°C.

Applicant's summary and conclusion

Interpretation of results:

GHS criteria not met

Conclusions:

Based on the result of the DSC the explosive properties have been predicted negative.

Executive summary:

Introduction

The explosive properties were predicted using Method A14 Explosive Properties of Commission Regulation (EC) No 440/2008 of 30 May 2008.

Method

The structure of the test material was assessed for chemical groups that imply explosive properties and a termal analysis by DSC was undertaken.

Results

There are groups within the structure that indicate the possibility of explosive properties. However the DSC showed no significant exotherms when heated to 500°C.

Conclusion

Based on the result of the DSC the explosive properties have been predicted negative.