1-(5,5-dimethyl-1-cyclohexen-1-yl)pent-4-en-1-one

Short-term toxicity to fish

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

short-term toxicity to fish

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

Run on 2017-06

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:

1. SOFTWARE
ECOSAR

2. MODEL (incl. version number)
ECOSAR v1.11

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
C1(CCC=C(C1)C(=O)CCC=C)C
log Kow = 4.1 (experimental result)
Water solubility = 56.2 mg/L (experimental result)

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: Acute toxicity to fish (lethality).
- Unambiguous algorithm: Linear regression QSAR; Log 96h-LC50 (mmol/L) = -0.8981*log Kow + 1.7108. To convert the LC50 from mmol/L to mg/L, multiply by the molecular weight of the compound.
- Defined domain of applicability: Applicable to chemicals with log Kow less than 5.0 and molecular weight less than 1000 g/mol. The model can be suitable for chemicals class of Neutral Organics.
- Appropriate measures of goodness-of-fit and robustness and predictivity: N = 296+55 and the coefficient of determination R² = 0.878.
- Mechanistic interpretation: related to the partitioning of the substance from water into the organisms lipid phase.

5. APPLICABILITY DOMAIN
Applicable to chemicals with log Kow less than 5.0 and molecular weight less than 1000 g/mol. The model can be suitable for chemicals class of Neutral Organics.

6. ADEQUACY OF THE RESULT
The substance falls within the applicability domain described above and therefore the predicted value can be considered reliable.
For more information, see Neutral Organics SAR document in "Attached background material".

Qualifier:

according to guideline

Guideline:

other: REACH guidance on QSARs R.6, May 2008

Deviations:

no

Principles of method if other than guideline:

See attached QPRF.

GLP compliance:

no

Remarks:

(not relevant)

Specific details on test material used for the study:

No additional information

Details on sampling:

Not applicable

Details on test solutions:

Not applicable

Test organisms (species):

no data

Details on test organisms:

None

Test type:

not specified

Water media type:

not specified

Total exposure duration:

96 h

Remarks on exposure duration:

none

Post exposure observation period:

Not applicable

Hardness:

Not applicable

Test temperature:

Not applicable

pH:

Not applicable

Dissolved oxygen:

Not applicable

Salinity:

Not applicable

Nominal and measured concentrations:

Not applicable

Details on test conditions:

Not applicable

Key result

Duration:

96 h

Dose descriptor:

LC50

Effect conc.:

1.904 mg/L

Remarks on result:

other: ECOSAR Class: Neutral Organics

Duration:

96 h

Dose descriptor:

LC50

Effect conc.:

4.535 mg/L

Remarks on result:

other: ECOSAR Class: Vinyl/Allyl Ketones

Details on results:

Two ECOSAR class are available for the prediction. The worst case model was selected as key result.

Validity of model:
1. Defined Endpoint: Acute toxicity to fish (lethality).
2. Unambigous algorithm: Linear regression QSAR; Log 96h-LC50 (mmol/L) = -0.8981*log Kow + 1.7108. To convert the LC50 from mmol/L to mg/L, multiply by the molecular weight of the compound.
3. Applicability domain: applicable to chemicals with log Kow less than 5.0 and molecular weight less than 1000 g/mol. The model can be suitable for chemicals class of neutral organic.
4. Statistical characteristics: N = 296+55 and the coefficient of determination R² = 0.878.
5. Mechanistic interpretation: related to the partitioning of the substance from water into the organisms lipid phase.

Adequacy of prediction: the substance falls within the applicability domain described above and therefore the predicted value can be considered reliable.
For more information, see Neutral Organics SAR document in "Attached background material".

Results with reference substance (positive control):

Not applicable

Reported statistics and error estimates:

N = 296+55 and the coefficient of determination R² = 0.878.

Sublethal observations / clinical signs:

No additional information

Validity criteria fulfilled:

yes

Conclusions:

The substance was predicted to have a LC50 value of 1.904 mg/L to fish after 96h exposure. The substance falls within the applicability domain and therefore the predicted value can be considered reliable.

Executive summary:

The acute toxicity to fish was estimated using the ECOSAR v1.11 QSAR model available from the U.S. EPA. The estimated 96h-LC50 value was 1.904 mg/L (Neutral Organics class), calculated from a measured log Kow value at 4.1, a measured water solubility value at 56.2 mg/L and a linear regression:

log 96h-LC50 (mmol/L) = -0.8981*log Kow + 1.7108.

The substance falls within the applicability domain and therefore the predicted value can be considered reliable.

Reference 2

Endpoint:

short-term toxicity to fish

Type of information:

(Q)SAR

Adequacy of study:

supporting study

Study period:

Run on 2017-06

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:

1. SOFTWARE
ECOSAR

2. MODEL (incl. version number)
ECOSAR v1.11

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CC1(C)CCCC(=O)C1
log Kow = 2.0 (experimental result)

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: Acute toxicity to fish (lethality).
- Unambiguous algorithm: Linear regression QSAR; Log 96h-LC50 (mmol/L) = -0.8981*log Kow + 1.7108. To convert the LC50 from mmol/L to mg/L, multiply by the molecular weight of the compound.
- Defined domain of applicability: Applicable to chemicals with log Kow less than 5.0 and molecular weight less than 1000 g/mol. The model can be suitable for chemicals class of Neutral Organics.
- Appropriate measures of goodness-of-fit and robustness and predictivity: N = 296+55 and the coefficient of determination R² = 0.878.
- Mechanistic interpretation: related to the partitioning of the substance from water into the organisms lipid phase.

5. APPLICABILITY DOMAIN
Applicable to chemicals with log Kow less than 5.0 and molecular weight less than 1000 g/mol. The model can be suitable for chemicals class of Neutral Organics.

6. ADEQUACY OF THE RESULT
The substance falls within the applicability domain described above and therefore the predicted value can be considered reliable.
For more information, see Neutral Organics SAR document in "Attached background material".

Qualifier:

according to guideline

Guideline:

other: REACH guidance on QSARs R.6, May 2008

Deviations:

no

Principles of method if other than guideline:

See attached QPRF.

GLP compliance:

no

Remarks:

(not relevant)

Specific details on test material used for the study:

No additional information

Details on sampling:

Not applicable

Details on test solutions:

Not applicable

Test organisms (species):

no data

Details on test organisms:

None

Test type:

not specified

Water media type:

not specified

Total exposure duration:

96 h

Remarks on exposure duration:

none

Post exposure observation period:

Not applicable

Hardness:

Not applicable

Test temperature:

Not applicable

pH:

Not applicable

Dissolved oxygen:

Not applicable

Salinity:

Not applicable

Nominal and measured concentrations:

Not applicable

Details on test conditions:

Not applicable

Key result

Duration:

96 h

Dose descriptor:

LC50

Effect conc.:

103.672 mg/L

Remarks on result:

other: ECOSAR Class: Neutral Organics

Details on results:

Validity of model:
1. Defined Endpoint: Acute toxicity to fish (lethality).
2. Unambigous algorithm: Linear regression QSAR; Log 96h-LC50 (mmol/L) = -0.8981*log Kow + 1.7108. To convert the LC50 from mmol/L to mg/L, multiply by the molecular weight of the compound.
3. Applicability domain: applicable to chemicals with log Kow less than 5.0 and molecular weight less than 1000 g/mol. The model can be suitable for chemicals class of neutral organic.
4. Statistical characteristics: N = 296+55 and the coefficient of determination R² = 0.878.
5. Mechanistic interpretation: related to the partitioning of the substance from water into the organisms lipid phase.

Adequacy of prediction: the substance falls within the applicability domain described above and therefore the predicted value can be considered reliable.
For more information, see Neutral Organics SAR document in "Attached background material".

Results with reference substance (positive control):

Not applicable

Reported statistics and error estimates:

N = 296+55 and the coefficient of determination R² = 0.878.

Sublethal observations / clinical signs:

No additional information

Validity criteria fulfilled:

yes

Conclusions:

The substance was predicted to have a LC50 value of 103.672 mg/L to fish after 96h exposure. The substance falls within the applicability domain and therefore the predicted value can be considered reliable.

Executive summary:

The acute toxicity to fish of 3,3-dimethyl cyclohexanone (DMCH), the relevant degradation product of the registered substance, was estimated using the ECOSAR v1.11 QSAR model available from the U.S. EPA. The estimated 96h-LC50 value was 103.672 mg/L (Neutral Organics class), calculated from a measured log Kow value at 2.0 and a linear regression:

log 96h-LC50 (mmol/L) = -0.8981*log Kow + 1.7108.

The substance falls within the applicability domain and therefore the predicted value can be considered reliable.

Description of key information

QSAR, ECOSAR v1.11, key study, validity 2:

Estimated 96h-LC50 = 1.90 mg/L (Neutral Organic class)

Key value for chemical safety assessment

Fresh water fish

Fresh water fish

Effect concentration:

1.9 mg/L

Additional information

To assess the short-term toxicity of the registered substance to fish, one QSAR prediction is available.

This QSAR prediction (ECOSAR, 2017), assessed as a key data, was performed on the registered substance to assess the short-term toxicity of the substance to fish, using the ECOSAR v1.11 QSAR model available from the U.S. EPA. The estimated 96h-LC50 value was 1.90 mg/L (Neutral Organics class), calculated from a measured log Kow value at 4.1, a measured water solubility value at 56.2 mg/L and a linear regression. The substance falls within the applicability domain and therefore the predicted value can be considered reliable.

Moreover, as the registered substance is biodegraded totally in the environment to form two degradation products: succinic acid (degraded also and mineralized completely) and 3,3 -dimethyl cyclohexanone (DMCH), the short-term toxicity of the relevant degradation product of the registered substance, DMCH, to fish was estimated using the same QSAR model presented above, ECOSAR v1.11 available from the U.S. EPA. The estimated 96h-LC50 value was 103.67 mg/L (Neutral Organics class), calculated from a measured log Kow value at 2.0 and a linear regression. The substance falls within the applicability domain and therefore the predicted value can be considered reliable. According to this result, the relevant degradation product of the registered substance, DMCH, is presumed not Toxic (T) in the PBT assessment context.