trans-hex-2-enal

Toxicity to aquatic algae and cyanobacteria

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

toxicity to aquatic algae and cyanobacteria

Remarks:

in silico prediction

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Study period:

Not applicable.

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- OECD Toolbox

2. MODEL (incl. version number)- V4.1

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CCCC=CC=O and CAS RN: 6728-26-3

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: EC10; Biomass; Desmodesmus subspicatus, Pseudokirchnerella subcapitata,Scenedesmus subspicatus (new name: Desmodesmus subspicatus); 72h
- Unambiguous algorithm: Linear approximation.EC10 = 3.26 (±0.948) + 0.533 (±0.375) * log Kow, log(1/mol/L)
- Defined domain of applicability: Prediction is within the domain ranges.
- Appropriate measures of goodness-of-fit and robustness and predictivity: The prediction is based on 6 values within range 0.94 - 270 mg/L
Prediction confidence range (0.95%): ± 1.75 log(1/mol/L)
- Mechanistic interpretation: See attached OECD Toolbox prediction report format for further details.

5. APPLICABILITY DOMAIN
- Descriptor domain: log Kow (calculated). log Kow: from -1.66 to 3.53. EC10: from 2.33 to 5.2 log(1/mol/L) (from 0.94 to 270 mg/L)
- Structural and mechanistic domains: Acute aquatic toxicity MOA by OASIS (aldehydes). US-EPA New Chemical Categories (aldehydes, acute toxicity). chemical elements, structure similarity.
- Similarity with analogues in the training set: See attached OECD Toolbox prediction report format for further details.

Target chemical is in domain. See attached OECD Toolbox prediction report format for further details.

6. ADEQUACY OF THE RESULT
Trend analysis prediction for EC10; Biomass; Desmodesmus subspicatus, Pseudokirchnerella subcapitata,Scenedesmus subspicatus (new name: Desmodesmus subspicatus); 72h; predicted result: 4.10 log(1/mol/L), conf.range: (2.35 ; 5.86) at 95.0%. The result is considered adequate.

Guideline:

other: REACH Guidance on QSARs R.6

Specific details on test material used for the study:

SMILES: CCCC=CC=O
CAS RN: 6728-26-3

Key result

Duration:

72 h

Dose descriptor:

EC10

Effect conc.:

7.71 mg/L

Basis for effect:

biomass

The OECD Toolbox software prediction for the predicted endpoint 72 hr; EC10; biomass for Scenedesmus subspicatus (new name: Desmodesmus subspicatus) and Pseudokirchnerella subcapitata has a predicted value of 7.71 mg/l. The prediction is based on 6 values within a range of 0.135 -438 mg/l.

Validity criteria fulfilled:

not applicable

Conclusions:

The OECD Toolbox software prediction for the predicted endpoint 72 hr; EC10; biomass for Scenedesmus subspicatus (new name: Desmodesmus subspicatus) and Pseudokirchnerella subcapitata has a predicted value of 7.71 mg/l. The prediction is based on 6 values within a range of 0.135 -438 mg/l.

Executive summary:

The OECD Toolbox software prediction for the predicted endpoint 72 hr; EC10; biomass for Scenedesmus subspicatus (new name: Desmodesmus subspicatus) and Pseudokirchnerella subcapitata has a predicted value of 7.71 mg/l. The prediction is based on 6 values within a range of 0.135 -438 mg/l.

Reference 2

Endpoint:

toxicity to aquatic algae and cyanobacteria

Remarks:

in silico prediction

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Study period:

Not applicable.

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- OECD Toolbox

2. MODEL (incl. version number)- V4.1

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CCCC=CC=O and CAS RN: 6728-26-3

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: EC10; Growth Rate; Desmodesmus subspicatus, Pseudokirchnerella subcapitata,Scenedesmus subspicatus (new name: Desmodesmus subspicatus); 72h
- Unambiguous algorithm: Linear approximation.EC10 = 2.94 (±0.378) + 0.585 (±0.152) * log Kow, log(1/mol/L)
- Defined domain of applicability: Prediction is within the domain ranges.
- Appropriate measures of goodness-of-fit and robustness and predictivity: The prediction is based on 10 values within range 0.13 - 662 mg/L
Prediction confidence range (0.95%): ± 0.918 log(1/mol/L).
- Mechanistic interpretation: See attached OECD Toolbox prediction report format for further details.

5. APPLICABILITY DOMAIN
- Descriptor domain: log Kow (calculated). log Kow: from -1.66 to 4.75. EC10: from 1.94 to 6.15 log(1/mol/L) (from 0.13 to 662 mg/L)
- Structural and mechanistic domains: Acute aquatic toxicity MOA by OASIS (aldehydes). US-EPA New Chemical Categories (aldehydes, acute toxicity). chemical elements, structure similarity.
- Similarity with analogues in the training set: See attached OECD Toolbox prediction report format for further details.

Target chemical is in domain. See attached OECD Toolbox prediction report format for further details.

6. ADEQUACY OF THE RESULT
Trend analysis prediction for EC10; Growth Rate; Desmodesmus subspicatus, Pseudokirchnerella subcapitata,Scenedesmus subspicatus (new name: Desmodesmus subspicatus); 72h; predicted result: 3.86 log(1/mol/L), confidence range: (2.95 ; 4.78) at 95.0%. The result is considered adequate.

Guideline:

other: REACH Guidance on QSARs R.6

Specific details on test material used for the study:

SMILES: CCCC=CC=O
CAS RN: 6728-26-3

Key result

Duration:

72 h

Dose descriptor:

EC10

Effect conc.:

13.4 mg/L

Basis for effect:

growth rate

The OECD Toolbox software prediction for the predicted endpoint 72 hr; EC10; growth rate for Scenedesmus subspicatus (new name: Desmodesmus subspicatus) and Pseudokirchnerella subcapitata has a predicted value of 13.4 mg/l. The prediction is based on 10 values within a range of 1.62 -111 mg/l.

Validity criteria fulfilled:

not applicable

Conclusions:

The OECD Toolbox software prediction for the predicted endpoint 72 hr; EC10; growth rate for Scenedesmus subspicatus (new name: Desmodesmus subspicatus) and Pseudokirchnerella subcapitata has a predicted value of 13.4 mg/l. The prediction is based on 10 values within a range of 1.62 -111 mg/l.

Executive summary:

The OECD Toolbox software prediction for the predicted endpoint 72 hr; EC10; growth rate for Scenedesmus subspicatus (new name: Desmodesmus subspicatus) and Pseudokirchnerella subcapitata has a predicted value of 13.4 mg/l. The prediction is based on 10 values within a range of 1.62 -111 mg/l.

Reference 3

Endpoint:

toxicity to aquatic algae and cyanobacteria

Remarks:

in silico prediction

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Study period:

Not applicable.

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- OECD Toolbox

2. MODEL (incl. version number)- V4.1

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CCCC=CC=O and CAS RN: 6728-26-3

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: EC10; Biomass; Desmodesmus subspicatus (reported as Scenedesmus subspicatus), Scenedesmus subspicatus (new name: Desmodesmus subspicatus); 72h;
- Unambiguous algorithm: Linear approximation. EC10 = 3.09 (±0.738) + 0.541 (±0.273) * log Kow, log(1/mol/L)
- Defined domain of applicability: Prediction is within the domain ranges.
- Appropriate measures of goodness-of-fit and robustness and predictivity: The prediction is based on 4 values within range 1.26 - 270 mg/L
Prediction confidence range (0.95%): ± 1.3 log(1/mol/L)
- Mechanistic interpretation: See attached OECD Toolbox prediction report format for further details.

5. APPLICABILITY DOMAIN
- Descriptor domain: log Kow (calculated). log Kow: from -1.66 to 3.53. EC10: from 2.33 to 5.09 log(1/mol/L) (from 1.26 to 270 mg/L)
- Structural and mechanistic domains: Acute aquatic toxicity MOA by OASIS (aldehydes). US-EPA New Chemical Categories (aldehydes, acute toxicity). chemical elements, structure similarity.
- Similarity with analogues in the training set: See attached OECD Toolbox prediction report format for further details.

Target chemical is in domain. See attached OECD Toolbox prediction report format for further details.

6. ADEQUACY OF THE RESULT
Trend analysis prediction for EC10; Biomass; Scenedesmus subspicatus (new name: Desmodesmus subspicatus); 72h. predicted result: 3.94 log(1/mol/L), confidence range: (2.64 ; 5.24) at 95.0%. The result is considered adequate.

Guideline:

other: REACH Guidance on QSARs R.6

Specific details on test material used for the study:

SMILES: CCCC=CC=O
CAS RN: 6728-26-3

Key result

Duration:

72 h

Dose descriptor:

EC10

Effect conc.:

11.3 mg/L

Basis for effect:

biomass

The OECD Toolbox software prediction for the predicted endpoint 72 hr; EC10; biomass for Scenedesmus subspicatus (new name: Desmodesmus subspicatus) has a predicted value of 11.3 mg/l. The prediction is based on 4 values within a range of 0.561 -226 mg/l.

Validity criteria fulfilled:

not specified

Conclusions:

The OECD Toolbox software prediction for the predicted endpoint 72 hr; EC10; biomass for Scenedesmus subspicatus (new name: Desmodesmus subspicatus) has a predicted value of 11.3 mg/l. The prediction is based on 4 values within a range of 0.561 -226 mg/l.

Executive summary:

The OECD Toolbox software prediction for the predicted endpoint 72 hr; EC10; biomass for Scenedesmus subspicatus (new name: Desmodesmus subspicatus) has a predicted value of 11.3 mg/l. The prediction is based on 4 values within a range of 0.561 -226 mg/l.

Reference 4

Endpoint:

toxicity to aquatic algae and cyanobacteria

Remarks:

in silico prediction

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Study period:

Not applicable.

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- OECD Toolbox

2. MODEL (incl. version number)- V4.1

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CCCC=CC=O and CAS RN: 6728-26-3

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: EC10; Growth Rate; Scenedesmus subspicatus (new name: Desmodesmus subspicatus); 72h
- Unambiguous algorithm: Linear approximation. EC10 = 2.98 (±0.517) + 0.530 (±0.226) * log Kow, log(1/mol/L)
- Defined domain of applicability: Prediction is within the domain ranges.
- Appropriate measures of goodness-of-fit and robustness and predictivity: The prediction is based on 7 values within range 3 - 662 mg/L. Prediction confidence range (0.95%): ± 1.09 log(1/mol/L).
- Mechanistic interpretation: See attached OECD Toolbox prediction report format for further details.

5. APPLICABILITY DOMAIN
- Descriptor domain: log Kow (calculated). log Kow: from -1.66 to 3.45. EC10: from 1.94 to 4.71 log(1/mol/L) (from 3 to 662 mg/L).
- Structural and mechanistic domains: Acute aquatic toxicity MOA by OASIS (aldehydes). US-EPA New Chemical Categories (aldehydes, acute toxicity). chemical elements, structure similarity.
- Similarity with analogues in the training set: See attached OECD Toolbox prediction report format for further details.

Target chemical is in domain. See attached OECD Toolbox prediction report format for further details.

6. ADEQUACY OF THE RESULT
Trend analysis prediction for EC10; Growth Rate; Scenedesmus subspicatus (new name: Desmodesmus subspicatus); 72h. predicted result: 3.82 log(1/mol/L), confidence range: (2.73 ; 4.91) at 95.0%. The result is considered adequate.

Guideline:

other: REACH Guidance on QSARs R.6

Specific details on test material used for the study:

SMILES: CCCC=CC=O
CAS RN: 6728-26-3

Key result

Duration:

72 h

Dose descriptor:

EC10

Effect conc.:

14.9 mg/L

Basis for effect:

growth rate

The OECD Toolbox software prediction for the predicted endpoint 72 hr; EC10; growth rate for Scenedesmus subspicatus (new name: Desmodesmus subspicatus) has a predicted value of 14.9 mg/l. The prediction is based on 7 values within a range of 3-662 mg/l.

Validity criteria fulfilled:

not specified

Conclusions:

The OECD Toolbox software prediction for the predicted endpoint 72 hr; EC10; growth rate for Scenedesmus subspicatus (new name: Desmodesmus subspicatus) has a predicted value of 14.9 mg/l. The prediction is based on 7 values within a range of 3-662 mg/l.

Executive summary:

The OECD Toolbox software prediction for the predicted endpoint 72 hr; EC10; growth rate for Scenedesmus subspicatus (new name: Desmodesmus subspicatus) has a predicted value of 14.9 mg/l. The prediction is based on 7 values within a range of 3-662 mg/l.

Reference 5

Endpoint:

toxicity to aquatic algae and cyanobacteria

Remarks:

in silico prediction

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Study period:

Not applicable.

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- OECD Toolbox

2. MODEL (incl. version number)- V4.1

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CCCC=CC=O and CAS RN: 6728-26-3

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: EC50; Biomass; Pseudokirchnerella subcapitata, Selenastrum capricornutum (new name: Pseudokirchnerella subcapitata); 72h
- Unambiguous algorithm: Linear approximation. EC50 = 3.01 (±1.63) + 0.680 (±0.479) * log Kow, log(1/mol/L)
- Defined domain of applicability: Prediction is within the domain ranges.
- Appropriate measures of goodness-of-fit and robustness and predictivity: The prediction is based on 6 values within range 0.11 - 31.4 mg/L
Prediction confidence range (0.95%): ± 1.74 log(1/mol/L)
- Mechanistic interpretation: See attached OECD Toolbox prediction report format for further details.

5. APPLICABILITY DOMAIN
- Descriptor domain: log Kow (calculated). log Kow: from -1.23 to 4.75. EC50: from 2.85 to 6.15 log(1/mol/L) (from 0.13 to 123 mg/L).
- Structural and mechanistic domains: Acute aquatic toxicity MOA by OASIS (aldehydes). US-EPA New Chemical Categories (aldehydes, acute toxicity). chemical elements, structure similarity.
- Similarity with analogues in the training set: See attached OECD Toolbox prediction report format for further details.

Target chemical is in domain. See attached OECD Toolbox prediction report format for further details.

6. ADEQUACY OF THE RESULT
Trend analysis prediction for Biomass; Pseudokirchnerella subcapitata, Selenastrum capricornutum (new name: Pseudokirchnerella subcapitata); 72h. predicted result: 4.08 log(1/mol/L), confidence range: (2.34 ; 5.82) at 95.0%. The result is considered adequate.

Guideline:

other: REACH Guidance on QSARs R.6

Specific details on test material used for the study:

SMILES: CCCC=CC=O
CAS RN: 6728-26-3

Key result

Duration:

72 h

Dose descriptor:

EC50

Effect conc.:

8.16 mg/L

Basis for effect:

biomass

The OECD Toolbox software prediction for the predicted endpoint EC50; Biomass; Pseudokirchnerella subcapitata, Selenastrum capricornutum (new name: Pseudokirchnerella subcapitata); 72h;

has a predicted value of 8.16 mg/l. The prediction is based on 6 values within a range of 0.148 to 450 mg/l.

Validity criteria fulfilled:

not specified

Conclusions:

The OECD Toolbox software prediction for the predicted endpoint EC50; Biomass; Pseudokirchnerella subcapitata, Selenastrum capricornutum (new name: Pseudokirchnerella subcapitata); 72h; has a predicted value of 8.16 mg/l. The prediction is based on 6 values within a range of 0.148 to 450 mg/l.

Executive summary:

The OECD Toolbox software prediction for the predicted endpoint EC50; Biomass; Pseudokirchnerella subcapitata, Selenastrum capricornutum (new name: Pseudokirchnerella subcapitata); 72h;

has a predicted value of 8.16 mg/l. The prediction is based on 6 values within a range of 0.148 to 450 mg/l.

Reference 6

Endpoint:

toxicity to aquatic algae and cyanobacteria

Remarks:

in silico prediction

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Study period:

Not applicable.

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- OECD Toolbox

2. MODEL (incl. version number)- V4.1

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CCCC=CC=O and CAS RN: 6728-26-3

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: EC50; Growth Rate; Pseudokirchnerella subcapitata, Pseudokirchnerella
subcapitata (reported as Selenastrum capricornutum), Selenastrum capricornutum (new name:
Pseudokirchnerella subcapitata); 72h
- Unambiguous algorithm: Linear approximation. EC50 = 2.10 (±0.650) + 0.837 (±0.216) * log Kow, log(1/mol/L)
- Defined domain of applicability: Prediction is within the domain ranges.
- Appropriate measures of goodness-of-fit and robustness and predictivity: The prediction is based on 9 values within range 0.13 - 123 mg/L
Prediction confidence range (0.95%): ± 0.876 log(1/mol/L)
- Mechanistic interpretation: See attached OECD Toolbox prediction report format for further details.

5. APPLICABILITY DOMAIN
- Descriptor domain: log Kow (calculated). log Kow: from -1.23 to 4.75. EC50: from 2.85 to 6.15 log(1/mol/L) (from 0.13 to 123 mg/L).
- Structural and mechanistic domains: Acute aquatic toxicity MOA by OASIS (aldehydes). US-EPA New Chemical Categories (aldehydes, acute toxicity). chemical elements, structure similarity.
- Similarity with analogues in the training set: See attached OECD Toolbox prediction report format for further details.

Target chemical is in domain. See attached OECD Toolbox prediction report format for further details.

6. ADEQUACY OF THE RESULT
Trend analysis prediction for EC50; Growth Rate; Pseudokirchnerella subcapitata, Pseudokirchnerella subcapitata (reported as Selenastrum capricornutum), Selenastrum capricornutum (new name: Pseudokirchnerella subcapitata); 72h. predicted result: 3.42 log(1/mol/L), confidence range: (2.54 ; 4.30) at 95.0%. The result is considered adequate.

Guideline:

other: REACH Guidance on QSARs R.6

Specific details on test material used for the study:

SMILES: CCCC=CC=O
CAS RN: 6728-26-3

Key result

Duration:

72 h

Dose descriptor:

EC50

Effect conc.:

37.2 mg/L

Basis for effect:

growth rate

The OECD Toolbox software prediction for the predicted endpoint 72 hr; EC10; Growth Rate; Pseudokirchnerella subcapitata, Pseudokirchnerella subcapitata (reported as Selenastrum capricornutum), Selenastrum capricornutum (new name: Pseudokirchnerella subcapitata) has a predicted value of 37.2 mg/l. The prediction is based on 9 values within a range of 4.95 to 280 mg/l.

Validity criteria fulfilled:

not specified

Conclusions:

The OECD Toolbox software prediction for the predicted endpoint 72 hr; EC10; Growth Rate; Pseudokirchnerella subcapitata, Pseudokirchnerella subcapitata (reported as Selenastrum capricornutum), Selenastrum capricornutum (new name: Pseudokirchnerella subcapitata) has a predicted value of 37.2 mg/l. The prediction is based on 9 values within a range of 4.95 to 280 mg/l.

Executive summary:

The OECD Toolbox software prediction for the predicted endpoint 72 hr; EC10; Growth Rate; Pseudokirchnerella subcapitata, Pseudokirchnerella subcapitata (reported as Selenastrum capricornutum), Selenastrum capricornutum (new name: Pseudokirchnerella subcapitata) has a predicted value of 37.2 mg/l. The prediction is based on 9 values within a range of 4.95 to 280 mg/l.

Description of key information

Data for this endpoint is comprised of Trend Analysis QSAR predictions that were executed using OECD QSAR Toolbox software. The QSARS include; 72 hour EC10 (growth and biomass) predictions for Desmodesmus subspicatus; 72 hour EC50 (growth and biomass) predictions for Pseudokirchneriella subcapitata, and 72 hour EC10 (gowth and biomass) predictions for mixed algae (Desmodesmus subspicatus and Pseudokirchneriella subcapitata).

Key value for chemical safety assessment

EC50 for freshwater algae:

8.16 mg/L

EC10 or NOEC for freshwater algae:

7.71 mg/L

Additional information

The key values presented are the lowest QSAR values that were predicted. This includes the 72 hr EC50 (biomass) for P. subcapita (8.16 mg/l) and the 72 hour EC10 (biomass) for mixed algae.