Disulfo copper phthalocyanine amine salt

Endpoint summary

Description of key information

The skin sensitization potential for Disulfo copper phthalocyanine amine salt (1328-51-4) is estimated using OECD QSAR toolbox version 3.4 with log kow as the primary descriptor and considering the five closest read across substances. The test substance Disulfo copper phthalocyanine amine salt (1328-51-4) is estimated to be not sensitizing in Dunkin-Hartley female guinea pig.

Key value for chemical safety assessment

Skin sensitisation

Link to relevant study records

Reference

Endpoint:

skin sensitisation: in vivo (non-LLNA)

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification

Justification for type of information:

Data is from QSAR toolbox version 3.4.

Qualifier:

according to guideline

Guideline:

other: predicted data

Principles of method if other than guideline:

Prediction was done using OECD QSAR toolbox v 3.4

GLP compliance:

not specified

Type of study:

guinea pig maximisation test

Specific details on test material used for the study:

Name of test material (as cited in study report): disulfo copper phthalocyanine amnie salt
Molecular formula: C32H14CuN8O6S2.2Na
Molecular weight : 780.1706 g/mol
Substance Type: Organic
Physical State: Solid

Species:

guinea pig

Strain:

Dunkin-Hartley

Sex:

female

Details on test animals and environmental conditions:

TEST ANIMALS
- Source: D. Hall, Newchurch, Staffordshire, UK- Age at study initiation: four to seven weeks
- Weight at study initiation: 399 - 498 g
- Housing: 5 animals per suspended plastic cage with solid floor and sawdust bedding
- Diet: vitamin C enriched guinea pig diet (Harlan Teklad 9600 FD2 SQC), ad libitum- Water: ad libitum
- Acclimation period: 12 days
ENVIRONMENTAL CONDITIONS
- Temperature: 21 +- 3 °C
- Humidity: 30 - 70 %
- Photoperiod: 12 hrs dark / 12 hrs light

Route:

intradermal and epicutaneous

Vehicle:

other: Alembicol D

Concentration / amount:

Intradermal induction: 7.5 % (w/v)
- Epicutaneous induction: 50 % (w/v)

Route:

epicutaneous, occlusive

Vehicle:

no data

Concentration / amount:

25 % and 50 % (w/v)

No. of animals per dose:

10Test animal
5 control animals.

Positive control substance(s):

not specified

Reading:

1st reading

Group:

test chemical

No. with + reactions:

0

Clinical observations:

Not sensitizing

Remarks on result:

other: Reading: 1st reading. Group: test group. No with. + reactions: 0.0. Clinical observations: Not sensitizing.

The prediction was based on dataset comprised from the following descriptors: "Skin Sensitisation"
Estimation method: Takes mode value from the 5 nearest neighbours
Domain  logical expression:Result: In Domain

((((("a" or "b" or "c" or "d" )  and ("e" and ( not "f") )  )  and ("g" and ( not "h") )  )  and "i" )  and ("j" and "k" )  )

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Amidine AND Aryl AND Bridged-ring heterocycles AND Cyclo conjugated system AND Fused carbocyclic aromatic AND Fused saturated heterocycles AND Fused unsaturated heterocycles AND Indole/ Isoindole AND Pyrrole by Organic Functional groups

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Aryl AND Bridged-ring heterocycles AND Fused carbocyclic aromatic AND Fused saturated heterocycles AND Indole/ Isoindole AND Overlapping groups by Organic Functional groups (nested)

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as 1,1-Diaminoalkene derivative [C=C(N)N]  AND Aromatic Carbon [C] AND Aromatic Nitrogen, five-member ring AND Geminal-N-thioalkyl alkanol [CN=CNC] AND Nitrogen, two or tree olefinic attach [>N-] AND Olefinic carbon [=CH- or =C<] by Organic functional groups (US EPA)

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Aromatic compound AND CO2 derivative (general) AND Heterocyclic compound by Organic functional groups, Norbert Haider (checkmol)

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as No alert found by DNA binding by OASIS v.1.4

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as AN2 OR AN2 >> Schiff base formation by aldehyde formed after metabolic activation OR AN2 >> Schiff base formation by aldehyde formed after metabolic activation >> Geminal Polyhaloalkane Derivatives OR Non-covalent interaction OR Non-covalent interaction >> DNA intercalation OR Non-covalent interaction >> DNA intercalation >> DNA Intercalators with Carboxamide and Aminoalkylamine Side Chain OR Radical OR Radical >> Radical mechanism via ROS formation (indirect) OR Radical >> Radical mechanism via ROS formation (indirect) >> Geminal Polyhaloalkane Derivatives OR Radical >> Radical mechanism via ROS formation (indirect) >> Nitroarenes with Other Active Groups OR Radical >> Radical mechanism via ROS formation (indirect) >> Thiols OR SN1 OR SN1 >> Nucleophilic attack after diazonium or carbenium ion formation OR SN1 >> Nucleophilic attack after diazonium or carbenium ion formation >> Nitroarenes with Other Active Groups OR SN1 >> Nucleophilic attack after reduction and nitrenium ion formation OR SN1 >> Nucleophilic attack after reduction and nitrenium ion formation >> Nitroarenes with Other Active Groups OR SN2 OR SN2 >> Acylation involving a leaving group after metabolic activation OR SN2 >> Acylation involving a leaving group after metabolic activation >> Geminal Polyhaloalkane Derivatives OR SN2 >> Nucleophilic substitution at sp3 carbon atom after thiol (glutathione) conjugation OR SN2 >> Nucleophilic substitution at sp3 carbon atom after thiol (glutathione) conjugation >> Geminal Polyhaloalkane Derivatives OR SN2 >> SN2 attack on activated carbon Csp3 or Csp2 OR SN2 >> SN2 attack on activated carbon Csp3 or Csp2 >> Nitroarenes with Other Active Groups by DNA binding by OASIS v.1.4

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as Not possible to classify according to these rules by DPRA Cysteine peptide depletion

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Moderate reactive OR Moderate reactive >> Activated 1,3,5-triazine derivatives by DPRA Cysteine peptide depletion

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as Not bioavailable by Lipinski Rule Oasis ONLY

Domain logical expression index: "j"

Parametric boundary:The target chemical should have a value of log Kow which is >= 4.41

Domain logical expression index: "k"

Parametric boundary:The target chemical should have a value of log Kow which is <= 15.2

Interpretation of results:

not sensitising

Conclusions:

The skin sensitization potential for Disulfo copper phthalocyanine amine salt (1328-51-4) is estimated using OECD QSAR toolbox version 3.4 . The test substance Disulfo copper phthalocyanine amine salt (1328-51-4) is estimated to be not sensitizing in Dunkin-Hartley female guinea pig.

Executive summary:

The skin sensitization potential for Disulfo copper phthalocyanine amine salt (1328-51-4) is estimated using OECD QSAR toolbox version 3.4 with log kow as the primary descriptor and considering the five closest read across substances. The test substance Disulfo copper phthalocyanine amine salt (1328-51-4) is estimated to be not sensitizing in Dunkin-Hartley female guinea pig.

 

Endpoint conclusion

Endpoint conclusion:

no adverse effect observed (not sensitising)

Additional information:

Skin sensitization 

In different studies, Disulfo copper phthalocyanine amine salt (1328-51-4)has been investigated for potential for skin sensitization to a greater or lesser extent. The studies are based on in vivo experiments in guinea pig for target chemical Disulfo copper phthalocyanine amine salt and its structurally similar read across substances Pigment Blue 15 (CAS No: -147-14-8). The predicted data using the OECD QSAR toolbox has also been compared with the experimental data of read across substance.

The skin sensitization potential for Disulfo copper phthalocyanine amine salt (1328-51-4) is estimated using OECD QSAR toolbox version 3.4 with log kow as the primary descriptor and considering the five closest read across substances. The test substance Disulfo copper phthalocyanine amine salt (1328-51-4) is estimated to be not sensitizing in Dunkin-Hartley female guinea pig.

It is further supported by the experimental data conducted byCommission of the European Communities (Directorate-General Environment, Consumer Protection and Nuclear Safety, 1988)on structurally similar read across substancePigment Blue 15(CAS No: -147-14-8).The read across substances share high similarity in structure and log kow .Therefore, it is acceptable to derive information on skin sensitization from the analogue substance. The skin sensitization study of Pigment Blue 15 was performed in guinea pigs to observe its sensitizing efficacy. The test material Pigment Blue 15 (CAS No: -147-14-8) was considered to be not sensitizing to guinea pigs.

Thus based on the above predictions on Disulfo copper phthalocyanine amine saltas well as its read across substances and applying weight of evidence, it can be concluded that Disulfo copper phthalocyanine amine salt (1328-51-4)is not a skin sensitizer. Thus comparing the above annotations with the criteria of CLP regulation,Disulfo copper phthalocyanine amine salt (1328-51-4)can be considered as not classified for skin sensitization effects.

Respiratory sensitisation

Endpoint conclusion

Endpoint conclusion:

no study available

Justification for classification or non-classification

Therefore by applying the weight of evidence approach, Disulfo copper phthalocyanine amine salt (1328-51-4) can be considered not sensitizing to the skin. It can be classified under the category “Not Classified” as per CLP regulation.