Resin acids and Rosin acids, ammonium salts

Endpoint summary

Description of key information

Acute oral toxicity

LD50 was estimated to be 25335.71mg/kg bw , when male and female  Crl:CDBR rats were exposed with Resin acids and Rosin acids, ammonium salts (68649-89-8) orally.

Key value for chemical safety assessment

Acute toxicity: via oral route

Link to relevant study records

Reference

Endpoint:

acute toxicity: oral

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 mentioned below

Principles of method if other than guideline:

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

GLP compliance:

not specified

Test type:

other: not specified

Limit test:

no

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:

rat

Strain:

other: Crl:CDBR

Sex:

male/female

Details on test animals or test system and environmental conditions:

No data available

Route of administration:

oral: gavage

Vehicle:

unchanged (no vehicle)

Details on oral exposure:

No data available

Doses:

25335.71mg/kg bw

No. of animals per sex per dose:

No data available

Control animals:

not specified

Details on study design:

No data available

Statistics:

No data available

Preliminary study:

No data available

Sex:

male/female

Dose descriptor:

LD50

Effect level:

25 335.71 mg/kg bw

Based on:

test mat.

Remarks on result:

other: 50% mortality was observed

Mortality:

No data available

Clinical signs:

other: No data available

Gross pathology:

No data available

Other findings:

No data available

The prediction was based on dataset comprised from the following descriptors: LD50
Estimation method: Takes average 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 ( not "j") )  )  and ("k" and ( not "l") )  )  and ("m" and ( not "n") )  )  and "o" )  and "p" )  and "q" )  and "r" )  and "s" )  and ("t" and "u" )  )

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 Not categorized by US-EPA New Chemical Categories

Domain logical expression index: "n"

Referential boundary: The target chemical should be classified as Cobalt OR Neutral Organics OR Rosin by US-EPA New Chemical Categories

Domain logical expression index: "o"

Referential boundary: The target chemical should be classified as Bioavailable by Lipinski Rule Oasis ONLY

Domain logical expression index: "p"

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

Domain logical expression index: "q"

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

Domain logical expression index: "r"

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

Domain logical expression index: "s"

Similarity boundary:Target: HN(H)(H)OC(=O)C1C(C(O)=O)C2CC3C1(CCC1C3(C)CCCC1(C)C(O)=O)C=C2C(C)C
Threshold=40%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization

Domain logical expression index: "t"

Parametric boundary:The target chemical should have a value of log Kow which is >= 1.21

Domain logical expression index: "u"

Parametric boundary:The target chemical should have a value of log Kow which is <= 3.67

Interpretation of results:

other: Not classified

Conclusions:

LD50 was estimated to be 25335.71mg/kg bw , when male and female Crl:CDBR rats were exposed with Resin acids and Rosin acids, ammonium salts (68649-89-8) orally.

Executive summary:

In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the acute oral toxicity was estimated for Resin acids and Rosin acids, ammonium salts (68649-89-8).LD50 was estimated to be 25335.71mg/kg bw , when male and female Crl:CDBR rats were exposed with Resin acids and Rosin acids, ammonium salts (68649-89-8)orally.

Endpoint conclusion

Endpoint conclusion:

no adverse effect observed

Dose descriptor:

LD50

Value:

25 335.71 mg/kg bw

Quality of whole database:

Data is Klimicsh 2 and from QSAR Toolbox 3.3. (2017)

Acute toxicity: via inhalation route

Endpoint conclusion

Endpoint conclusion:

no study available

Acute toxicity: via dermal route

Endpoint conclusion

Endpoint conclusion:

no study available

Additional information

Acute oral toxicity

In different studies, Resin acids and Rosin acids,ammonium salts (68649-89-8) has been investigated for acute oral toxicity to a greater or lesser extent. Often are the studies based on in vivo experiments and estimated data in rodents, i.e. most commonly in rats for Resin acids and Rosin acids, ammonium salts (68649-89-8). The predicted data using the OECD QSAR toolbox has also been compared with the experimental studies.

In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the acute oral toxicity was estimated for Resin acids and Rosin acids, ammonium salts (68649-89-8).LD50 was estimated to be 25335.71mg/kg bw , when male and female Crl:CDBR rats were exposed with Resin acids and Rosin acids, ammonium salts (68649-89-8)orally.

 In experimental study given by U. S. Environmental Protection Agency (EPA) Office of Pollution Prevention and Toxics (OPPT) Risk Assessment Division (RAD) (Rosin and Rosin Salts Category - Supporting Documents for Initial Risk-Based Prioritization, 2008) on structurally similar read across substance Rosin hydrogenated (65997-06-0).Acute oral toxicity study was done in wistar rat using Rosin hydrogenated (65997-06-0).10 male and 10 female rats were administered with test material in dose concentration 31500mg/kg bw and observed for14 days .No mortality was observed .HenceLD50 was considered to be >31500mg/kg body weight. When wistar rats were treated with Rosin hydrogenated (65997-06-0) orally.

Also it is further supported by experimental study given by U. S. Environmental Protection Agency (EPA) Office of Pollution Prevention and Toxics (OPPT) Risk Assessment Division (RAD) (U. S. Environmental Protection Agency - Supporting Documents for Initial Risk-Based Prioritization, 2008) on structurally similar read across substance Rosin, Fumarated (65997-04-8).Acute oral toxicity study was done in female Sprague-Dawleyr at using Rosin, Fumarated (65997-04-8) .The female rats were administered with test material in dose concentration 2000mg/kg bw via oral gavage and observed for 14 days .No mortality was observed .Also no signs of toxicity were noted .LD50 was considered to be >2000mg/kg body weight.When female Sprague-Dawley rats were treated with Rosin, Fumarated (65997-04-8) orally.

Thus, based on the above studies and predictions on Resin acids and Rosin acids, ammonium salts (68649-89-8)and its read across substances, it can be concluded that LD50 value is 25335.71mg/kg bw. Thus, comparing this value with the criteria of CLP regulation Resin acids and Rosin acids, ammonium salts (68649-89-8) can be“Not classified” for acute oral toxicity.

 

 

Justification for classification or non-classification

Thus, comparing this value with the criteria of CLP regulation Resin acids and Rosin acids, ammonium salts (68649-89-8) can be“Not classified” for acute oral toxicity.