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Short-term toxicity to aquatic invertebrates

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Reference
Endpoint:
short-term toxicity to aquatic invertebrates
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 version.3.3 and QMRF report has been attached.
Qualifier:
according to guideline
Guideline:
other: prediction
Principles of method if other than guideline:
Prediction is done using QSAR Toolbox version 3.3 with log kow as the primary discriptors.
GLP compliance:
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
Analytical monitoring:
no
Vehicle:
no
Test organisms (species):
Daphnia magna
Test type:
static
Water media type:
freshwater
Limit test:
no
Total exposure duration:
48 h
Key result
Duration:
48 h
Dose descriptor:
EC50
Effect conc.:
197.148 mg/L
Nominal / measured:
estimated
Conc. based on:
test mat.
Basis for effect:
other: Intoxication
Remarks on result:
other: not toxic

The prediction was based on dataset comprised from the following descriptors: EC50
Estimation method: Takes average value from the 9 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 ( not "p") )  )  and "q" )  and "r" )  and ("s" and "t" )  )

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 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 >> 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 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 High reactive OR High reactive >> alpha,beta-carbonyl compounds with polarized multiple bonds OR High reactive >> Isothiazolinone derivatives by DPRA Cysteine peptide depletion

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as Not Related to an Existing ECOSAR Class by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as Esters OR Esters, Monothiophosphates OR Inorganic Compound by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as Not Related to an Existing ECOSAR Class by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "l"

Referential boundary: The target chemical should be classified as SHOULD NOT BE PROFILED by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "m"

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 Four or more fused cyclic rings AND Methyl  [-CH3] AND Number of fused acyclic rings AND Polycyclic -CH3 (4 fused rings or more) AND Quaternary amine by Bioaccumulation - metabolism alerts

Domain logical expression index: "n"

Referential boundary: The target chemical should be classified as -CH2-  [linear] by Bioaccumulation - metabolism alerts

Domain logical expression index: "o"

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 Four or more fused cyclic rings AND Methyl  [-CH3] AND Number of fused acyclic rings AND Polycyclic -CH3 (4 fused rings or more) AND Quaternary amine by Bioaccumulation - metabolism alerts

Domain logical expression index: "p"

Referential boundary: The target chemical should be classified as Unsubstituted Cycloalkane by Bioaccumulation - metabolism alerts

Domain logical expression index: "q"

Referential boundary: The target chemical should be classified as Moderate by Bioaccumulation - metabolism half-lives ONLY

Domain logical expression index: "r"

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=30%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization

Domain logical expression index: "s"

Parametric boundary:The target chemical should have a value of log Kow which is >= -0.465

Domain logical expression index: "t"

Parametric boundary:The target chemical should have a value of log Kow which is <= 4.89

Conclusions:
Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the closest read across substances, the toxicity on aquatic invertebrate predicted for Resin acids and Rosin acids, ammonium salts (CAS: 68649-89-8). Effect concentration i.e EC50 value estimated to be 197.148 mg/l for Daphnia magna for 48 hrs duration. It can be concluded that the Resin acids and Rosin acids, ammonium salts (CAS: 68649-89-8) is likely to be not toxic to aquatic invertebrate, hence it can be considered to be “not classified” as per the CLP classification criteria for aquatic environment.
Executive summary:

Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the closest read across substances, the toxicity on aquatic invertebrate predicted for Resin acids and Rosin acids, ammonium salts (CAS: 68649-89-8). Effect concentration i.e EC50 value estimated to be 197.148 mg/l for Daphnia magna for 48 hrs duration. It can be concluded that the Resin acids and Rosin acids, ammonium salts (CAS: 68649-89-8) is likely to be not toxic to aquatic invertebrate, hence it can be considered to be “not classified” as per the CLP classification criteria for aquatic environment.

Description of key information

Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the closest read across substances, the toxicity on aquatic invertebrate predicted for Resin acids and Rosin acids, ammonium salts (CAS: 68649-89-8). Effect concentration i.e EC50 value estimated to be 197.148 mg/l for Daphnia magna for 48 hrs duration. It can be concluded that the Resin acids and Rosin acids, ammonium salts (CAS: 68649 -89-8) is likely to be not toxic to aquatic invertebrate, hence it can be considered to be “not classified” as per the CLP classification criteria for aquatic environment.

Key value for chemical safety assessment

Fresh water invertebrates

Fresh water invertebrates
Effect concentration:
197.148 mg/L

Additional information

Following studies include the predicted data and experimental study for the target chemical and structurally similar read across to conclude the toxicity extent of Resin acids and Rosin acids, ammonium salts (CAS: 68649-89-8) towards aquatic invertebrate is summarized as follows:

 

Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the closest read across substances, the toxicity on aquatic invertebrate predicted for Resin acids and Rosin acids, ammonium salts (CAS: 68649-89-8). Effect concentration i.e EC50 value estimated to be 197.148 mg/l for Daphnia magna for 48 hrs duration. It can be concluded that the Resin acids and Rosin acids, ammonium salts (CAS: 68649-89-8) is likely to be not toxic to aquatic invertebrate, hence it can be considered to benot classifiedas per the CLP classification criteria for aquatic environment.

 

Similar estimation for the target chemical was done by using EPI suite, ECOSAR version 1.1, the LC50 value for short term toxicity to daphnia magna was predicted to be 1357.75 mg/l for Resin acids and Rosin acids, ammonium salts in 48 hrs. Based on the LC50 value, it can be concluded that the substance Resin acids and Rosin acids, ammonium salts as not toxic to aquatic invertebrate and thus can be considerednot classifiedper the CLP criteria for aquatic environment.

 

Another estimation of EPI suite, ECOSAR version 1.1, the LC50 value for short term toxicity to Mysid was predicted to be 1914.49 mg/l for Resin acids and Rosin acids, ammonium salts in 48 hrs. Based on the LC50 value, it can be concluded that the substance Resin acids and Rosin acids, ammonium salts as not toxic to aquatic invertebrate and thus can be considerednot classifiedper the CLP criteria for aquatic environment.

 

Further the above predicted data of target chemical is supported by the experimental data of structurally similar read across chemical Acetic acid (CAS: 64-19-7) from the publication Journal Water Pollution Control Federation 1965, which suggests that the Short-term toxicity to aquatic invertebrates test was carried out for 4.167 days under static condition to study the effects of Acetic acid on aquatic invertebrate.

The lethal concentration LC50 to 50% of Daphnia magna is 426 mg/l. mortality effect was measured during the test. It can be concluded from the value that the Acetic acid is not toxic to the aquatic invertebrate and can be considered asnot classifiedas per classification for aquatic environment.

 

Thus based on the effect concentrations which is in the range 197.148 mg/l to 1914.49 mg/l give the conclusion that test substance Resin acids and Rosin acids, ammonium salts (CAS: 68649-89-8) was likely to be not toxic to aquatic invertebrate at environmentally relevant concentrations and applying weight of evidence approach it can be considered to benot classifiedas per the CLP classification criteria.