Resin acids and Rosin acids, ammonium salts

Endpoint summary

Description of key information

The skin sensitization potential of Resin acids and Rosin acids, ammonium salts (68649-89-8)was estimated by SSS (2017) using OECD QSAR toolbox v3.3 with log kow as the primary descriptor and considering the six closest read across of Resin acids and Rosin acids, ammonium salts (68649-89-8)was predicted to be not sensitizing to the skin of female Hsd Poc:DH guinea pig.

Key value for chemical safety assessment

Skin sensitisation

Link to relevant study records

Reference

Endpoint:

skin sensitisation

Remarks:

in vivo

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 OECD QSAR toolbox v3.3 and the QMRF report has been attached.

Qualifier:

equivalent or similar to guideline

Guideline:

other: As mention below

Principles of method if other than guideline:

Prediction was done using OECD QSAR toolbox v3.3, 2017

GLP compliance:

not specified

Type of study:

guinea pig maximisation test

Justification for non-LLNA method:

not specified

Specific details on test material used for the study:

- Name of the test material: Resin acids and Rosin acids, ammonium salts
- Regulatory name: Resin acids and Rosin acids, ammonium salts
- Molecular formula: Not specified
- Molecular weight: Not specified
- Substance type: Organic

Species:

guinea pig

Strain:

other: Hsd Poc:DH

Sex:

female

Details on test animals and environmental conditions:

No data available

No. of animals per dose:

No data available

Details on study design:

No data available

Challenge controls:

No data available

Positive control substance(s):

not specified

Statistics:

No data available

Positive control results:

No data available

Reading:

1st reading

Group:

test chemical

No. with + reactions:

0

Clinical observations:

No skin sensitization effect was observed

Remarks on result:

no indication of skin sensitisation

The prediction was based on dataset comprised from the following descriptors: "Skin Sensitisation"
Estimation method: Takes highest mode value from the 6 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 ( not "j") )  )  and ("k" and ( not "l") )  )  and "m" )  and ("n" and ( not "o") )  )  and ("p" and ( not "q") )  )  and ("r" and "s" )  )

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Alkane, branched with tertiary carbon OR Bridged-ring carbocycles OR Carbocyclic spiro rings OR Carboxylic acid OR Cycloalkane OR Cycloalkene OR Fused saturated carbocycles OR Isopropyl OR O-Alkyl hydroxylamine by Organic Functional groups ONLY

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Alkane, branched with tertiary carbon OR Bridged-ring carbocycles OR Carbocyclic spiro rings OR Carboxylic acid OR Cycloalkane OR Fused saturated carbocycles OR Isopropyl OR O-Alkyl hydroxylamine OR Overlapping groups by Organic Functional groups (nested) ONLY

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Acid, aliphatic attach [-COOH] OR Alcohol, olefinic attach [-OH] OR Aliphatic Carbon [CH] OR Aliphatic Carbon [-CH2-] OR Aliphatic Carbon [-CH3] OR Amino acid, non-alpha carbon type  OR Amino acid, olefine non-alpha type OR Carbonyl, aliphatic attach [-C(=O)-] OR Fused Aliphatic ring unit  OR Miscellaneous sulfide (=S) or oxide (=O) OR Nitrogen, hydrogen attach {v+5} OR Olefinic carbon [=CH- or =C<] OR Oxygen or Sulfur, nitrogen attach [-O- or -S-] OR Oxygen, nitrogen attach [-O-] OR Tertiary Carbon by Organic functional groups (US EPA) ONLY

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Carbonic acid derivative OR Carboxylic acid OR Carboxylic acid derivative by Organic functional groups, Norbert Haider (checkmol) ONLY

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as No alert found by DNA binding by OASIS v.1.3

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as AN2 OR AN2 >> Shiff base formation after aldehyde release OR AN2 >> Shiff base formation after aldehyde release >> Specific Acetate Esters OR Radical OR Radical >> Generation of reactive oxygen species OR Radical >> Generation of reactive oxygen species >> Thiols OR Radical >> Radical mechanism by ROS formation (indirect) or direct radical attack on DNA OR Radical >> Radical mechanism by ROS formation (indirect) or direct radical attack on DNA >> Organic Peroxy Compounds OR SN1 OR SN1 >> Nucleophilic attack after carbenium ion formation OR SN1 >> Nucleophilic attack after carbenium ion formation >> Specific Acetate Esters OR SN2 OR SN2 >> Acylation OR SN2 >> Acylation >> Specific Acetate Esters OR SN2 >> Alkylation, direct acting epoxides and related OR SN2 >> Alkylation, direct acting epoxides and related >> Epoxides and Aziridines OR SN2 >> Nucleophilic substitution at sp3 Carbon atom OR SN2 >> Nucleophilic substitution at sp3 Carbon atom >> Specific Acetate Esters by DNA binding by OASIS v.1.3

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as No alert found by DNA binding by OECD

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Acylation OR Acylation >> P450 Mediated Activation to Isocyanates or Isothiocyanates OR Acylation >> P450 Mediated Activation to Isocyanates or Isothiocyanates >> Formamides OR Michael addition OR Michael addition >> Polarised Alkenes-Michael addition OR Michael addition >> Polarised Alkenes-Michael addition >> Alpha, beta- unsaturated amides OR Michael addition >> Polarised Alkenes-Michael addition >> Alpha, beta- unsaturated esters OR SN1 OR SN1 >> Iminium Ion Formation OR SN1 >> Iminium Ion Formation >> Aliphatic tertiary amines by DNA binding by OECD

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as Non binder, without OH or NH2 group by Estrogen Receptor Binding

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as Non binder, MW>500 OR Non binder, non cyclic structure by Estrogen Receptor Binding

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as No alert found by Protein binding by OASIS v1.3

Domain logical expression index: "l"

Referential boundary: The target chemical should be classified as Acylation OR Acylation >> Direct acylation involving a leaving group OR Acylation >> Direct acylation involving a leaving group >> Anhydrides (sulphur analogues of anhydrides)  OR Acylation >> Ester aminolysis OR Acylation >> Ester aminolysis >> Amides OR Michael Addition OR Michael Addition >> Michael addition on conjugated systems with electron withdrawing group OR Michael Addition >> Michael addition on conjugated systems with electron withdrawing group >> Conjugated systems with electron withdrawing groups  OR Nucleophilic addition OR Nucleophilic addition >> Addition to carbon-hetero double bonds OR Nucleophilic addition >> Addition to carbon-hetero double bonds >> Ketones by Protein binding by OASIS v1.3

Domain logical expression index: "m"

Referential boundary: The target chemical should be classified as Low (Class I) by Toxic hazard classification by Cramer (original) ONLY

Domain logical expression index: "n"

Referential boundary: The target chemical should be classified as Aliphatic acid   [-C(=O)-OH] AND -C=CH  [alkenyl hydrogen] AND Carbon with 4 single bonds & no hydrogens AND -CH -  [cyclic] AND -CH-   [linear] AND -CH2-  [cyclic] AND Methyl  [-CH3] AND Quaternary amine by Biodegradation fragments (BioWIN MITI)

Domain logical expression index: "o"

Referential boundary: The target chemical should be classified as -CH2-  [linear] OR Ketone   [-C-C(=O)-C-] by Biodegradation fragments (BioWIN MITI)

Domain logical expression index: "p"

Referential boundary: The target chemical should be classified as (!Undefined)Group All Lipid Solubility < 0.01 g/kg AND (!Undefined)Group C Surface Tension > 62 mN/m AND Group All Melting Point > 200 C AND Group C Melting Point > 55 C AND Group C Molecular Weight > 350 g/mol AND Group C Vapour Pressure < 0.0001 Pa by Skin irritation/corrosion Exclusion rules by BfR

Domain logical expression index: "q"

Referential boundary: The target chemical should be classified as Group C Aqueous Solubility < 0.0001 g/L by Skin irritation/corrosion Exclusion rules by BfR

Domain logical expression index: "r"

Parametric boundary:The target chemical should have a value of log Kow which is >= 0.947

Domain logical expression index: "s"

Parametric boundary:The target chemical should have a value of log Kow which is <= 3.73

Interpretation of results:

other: not sensitizing

Conclusions:

The skin sensitization potential of Resin acids and Rosin acids, ammonium salts (68649-89-8)was estimated by SSS (2017) using OECD QSAR toolbox v3.3 with log kow as the primary descriptor and considering the six closest read across of Resin acids and Rosin acids, ammonium salts (68649-89-8)was predicted to be not sensitizing to the skin of female Hsd Poc:DH guinea pig.

Executive summary:

The skin sensitization potential of Resin acids and Rosin acids, ammonium salts (68649-89-8)was estimated by SSS (2017) using OECD QSAR toolbox v3.3 with log kow as the primary descriptor and considering the six closest read across of Resin acids and Rosin acids, ammonium salts (68649-89-8)was predicted to be not sensitizing to the skin of female Hsd Poc:DH guinea pig.

Endpoint conclusion

Endpoint conclusion:

no adverse effect observed (not sensitising)

Additional information:

Skin sensitization 

In different studies, Rosin acids, ammonium salts (68649-89-8)has been investigated for potential of skin sensitization to a greater or lesser extent. The studies are based on in vivo experiments in guinea pig and human for target chemical Rosin acids, ammonium salts (68649-89-8) and its structurally similar read across substancesPimaric acid (127-27-5)andSandaracopimaric acid (471-74-9) ,the predicted data using the OECD QSAR toolbox has also been compared with the experimental data of read across.

The skin sensitization potential of Resin acids and Rosin acids, ammonium salts (68649-89-8) was estimated by SSS (2017) using OECD QSAR toolbox v3.3 with log kow as the primary descriptor and considering the six closest read across of Resin acids and Rosin acids, ammonium salts (68649-89-8)was predicted to be not sensitizing to the skin of female Hsd Poc:DH guinea pig.

 Also these results are further supported by the experimental study conducted by Hausen BM; Hessling C (Contact Dermatitis, Vol. 23, No. 2, pages 90-95, 1990) for the structurally similar read across substance,Pimaric acid (127-27-5)in guinea pig. The skin sensitization study of Pimaric acid (127-27-5) was performed by modified Freud’s completed adjuvant method in 10female Pirbright white albino guinea pigs. In induction phase, intradermal injection of00.1-0.15ml emulation of 4ml phys. Saline and 4 ml FCA in which 15mg of test material (10%) concentration was given as semi-circular arc on the Clipped and shaved shoulder area (4x6 cm).from left to right on day 1, 5 and 9. After rest period of 11 days, on day 20 Challenge given by using 0.05ml of 10% test material dose concentration applied open epicutaneous on right shaved flank. The reaction evaluated after 24,48 and 72hr.The mean response was computed as the quotient of the sum of all reactions obtain, divided by the total number of treated animals. No indication of skin sensitization after the 24 and 72hr in any of the 10 animals only 1 animals show positive skin sensitization effect 48 hr after challenge application. Hence the Pimaric acid (127-27-5) was considered to be not skin sensitizing in guinea pig.

 Also these results are further supported by the experimental study conducted by Hausen BM; Hessling C (Contact Dermatitis, Vol. 23, No. 2, pages 90-95, 1990) for the structurally similar read across substance, Sandaracopimaric acid (471-74-9) in guinea pig . The skin sensitization study of Sandaracopimaric acid (471-74-9) was performed by modified Freud’s completed adjuvant method in 10 female Pirbright white albino guinea pigs. In induction phase, intradermal injection of00.1-0.15ml emulation of 4ml phys. Saline and 4 ml FCA in which 15mg of test material (10%) concentration was given as semi-circular arc on the Clipped and shaved shoulder area (4x6 cm).from left to right on day 1, 5 and 9.After rest period of 11 days, on day 20 Challenge given by using 0.05ml of 10% test material dose concentration applied open epicutaneous on right shaved flank. The reaction evaluated after 24, 48 and 72hr.The mean response was computed as the quotient of the sum of all reactions obtain, divided by the total number of treated animals. Only 1 animals show positive skin sensitization after challenge application. Hence the Sandaracopimaric acid (471-74-9) was considered to be not skin sensitizing in guinea pig

  Thus based on the above predictions on Rosin acids, ammonium salts (68649-89-8)as well as its read across and applying weight of evidence, it can be concluded Rosin acids, ammonium salts (68649-89-8) is not a skin sensitizer. Thus comparing the above studies with the criteria of CLP regulation, Rosin acids, ammonium salts (68649-89-8)can be considered as not classified for skin sensitization.

Respiratory sensitisation

Endpoint conclusion

Endpoint conclusion:

no study available

Justification for classification or non-classification

Thus comparing the above studies with the criteria of CLP regulation, Rosin acids, ammonium salts (68649-89-8)can be considered as not classified for skin sensitization.