p-propylanisole

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:

3 (not reliable)

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
CCCc1ccc(OC)cc1 and CAS RN: 104-45-0

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: EC50; Biomass; Desmodesmus subspicatus, Desmodesmus subspicatus (reportedas Scenedesmus subspicatus), Pseudokirchnerella subcapitata, Scenedesmus capricornutum, Selenastrum capricornutum (new name: Pseudokirchnerella subcapitata); 72h
- Unambiguous algorithm: Linear approximation.EC50 = 0.839 (±1.38) + 1.12 (±0.427) * 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 8 values within range 0.0627 - 94 mg/L
Prediction confidence range (0.95%): ± 1.22 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 -2.07 to 4.96. EC50: from 3.23 to 6.57 log(1/mol/L) (from 0.0627 to 94 mg/L)
- Structural and mechanistic domains: Acute aquatic toxicity MOA by OASIS (basesurface narcotics). US-EPA New Chemical Categories, 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; Biomass; Desmodesmus subspicatus, Desmodesmus subspicatus (reported as Scenedesmus subspicatus), Pseudokirchnerella subcapitata, Scenedesmus capricornutum,Selenastrum capricornutum (new name: Pseudokirchnerella subcapitata); 72h; predicted result: 4.88 log(1/mol/L), confidence range: (3.66 ; 6.10) 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: CCCc1ccc(OC)cc1
CAS RN: 104-45-0

Key result

Duration:

72 h

Dose descriptor:

EC50

Effect conc.:

1.99 mg/L

Basis for effect:

biomass

The OECD Toolbox software prediction for the predicted endpoint 72 hr; EC50; biomass for Scenedesmus subspicatus (new name: Desmodesmus subspicatus) and Pseudokirchnerella subcapitata has a predicted value of 1.99 mg/l. The prediction is based on 8 values within a range of 0.0627 - 94 mg/L.

Validity criteria fulfilled:

not applicable

Conclusions:

The OECD Toolbox software prediction for the predicted endpoint 72 hr; EC50; biomass for Scenedesmus subspicatus (new name: Desmodesmus subspicatus) and Pseudokirchnerella subcapitata has a predicted value of 1.99 mg/l. The prediction is based on 8 values within a range of 0.0627 - 94 mg/L.

Executive summary:

The OECD Toolbox software prediction for the predicted endpoint 72 hr; EC50; biomass for Scenedesmus subspicatus (new name: Desmodesmus subspicatus) and Pseudokirchnerella subcapitata has a predicted value of 1.99 mg/l. The prediction is based on 8 values within a range of 0.0627 - 94 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:

3 (not reliable)

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
CCCc1ccc(OC)cc1 and CAS RN: 104-45-0

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: EC50; Growth Rate; Desmodesmus subspicatus, Desmodesmus subspicatus (reported as Scenedesmus subspicatus), Pseudokirchnerella subcapitata, Scenedesmus subspicatus (new name: Desmodesmus subspicatus), Selenastrum capricornutum (new name: Pseudokirchnerella subcapitata); 72h;
- Unambiguous algorithm: Linear approximation.EC50 = 1.04 (±0.823) + 1.09 (±0.297) * 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 0.0627 - 1.3E+03 mg/L
Prediction confidence range (0.95%): ± 1.29 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 0.61 to 4.96. EC50: from 1.97 to 6.57 log(1/mol/L) (from 0.0627 to 1.3E+03 mg/L)
- Structural and mechanistic domains: Acute aquatic toxicity MOA by OASIS (base surface narcotics). 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; Desmodesmus subspicatus, Desmodesmus subspicatus(reported as Scenedesmus subspicatus), Pseudokirchnerella subcapitata, Scenedesmus subspicatus (new name: Desmodesmus subspicatus), Selenastrum capricornutum (new name: Pseudokirchnerella
subcapitata); 72h; predicted result: 4.98 log(1/mol/L), conf.range: (3.69 ; 6.26) 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: CCCc1ccc(OC)cc1
CAS RN: 104-45-0

Key result

Duration:

72 h

Dose descriptor:

EC50

Effect conc.:

1.58 mg/L

Basis for effect:

growth rate

The OECD Toolbox software prediction for the predicted endpoint 72 hr; EC50; growth rate for Scenedesmus subspicatus (new name: Desmodesmus subspicatus) and Pseudokirchnerella subcapitata has a predicted value of 1.58 mg/l. The prediction is based on 7 values within a range of 0.0627 - 1.3E+03 mg/L

Validity criteria fulfilled:

not applicable

Conclusions:

The OECD Toolbox software prediction for the predicted endpoint 72 hr; EC50; growth rate for Scenedesmus subspicatus (new name: Desmodesmus subspicatus) and Pseudokirchnerella subcapitata has a predicted value of 1.58 mg/l. The prediction is based on 7 values within a range of 0.0627 - 1.3E+03 mg/L

Executive summary:

The OECD Toolbox software prediction for the predicted endpoint 72 hr; EC50; growth rate for Scenedesmus subspicatus (new name: Desmodesmus subspicatus) and Pseudokirchnerella subcapitata has a predicted value of 1.58 mg/l. The prediction is based on 7 values within a range of 0.0627 - 1.3E+03 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:

3 (not reliable)

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
CCCc1ccc(OC)cc1 and CAS RN: 104-45-0

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: EC50; Growth Inhibition; Pseudokirchneriella subcapitata; 72h;
- Unambiguous algorithm: Linear approximation.EC50 = 0.458 (±2.77) + 1.18 (±0.674) * 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 13 values within range 0.031 - 22 mg/L
Prediction confidence range (0.95%): ± 1.15 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 3.03 to 4.8. EC50: from 3.91 to 6.76 log(1/mol/L) (from 0.031 to 22 mg/L).
- Structural and mechanistic domains: Acute aquatic toxicity MOA by OASIS (base surface narcotics). US-EPA New Chemical Categories, 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 Inhibition; Pseudokirchneriella subcapitata; 72h; No guideline specified. predicted result: 4.71 log(1/mol/L), conf.range: (3.56 ; 5.87) 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: CCCc1ccc(OC)cc1
CAS RN: 104-45-0

Key result

Duration:

72 h

Dose descriptor:

EC50

Effect conc.:

2.91 mg/L

Basis for effect:

growth rate

The OECD Toolbox software prediction for the predicted endpoint 72 hr; EC50; Growth Inhibition; Pseudokirchneriella subcapitata; has a predicted value of 2.91 mg/l. The prediction is based on 13 values within a range of 0.031 -22 mg/l.

Validity criteria fulfilled:

not specified

Conclusions:

The OECD Toolbox software prediction for the predicted endpoint 72 hr; EC50; Growth Inhibition; Pseudokirchneriella subcapitata; has a predicted value of 2.91 mg/l. The prediction is based on 13 values within a range of 0.031 -22 mg/l.

Executive summary:

The OECD Toolbox software prediction for the predicted endpoint 72 hr; EC50; Growth Inhibition; Pseudokirchneriella subcapitata; has a predicted value of 2.91 mg/l. The prediction is based on 13 values within a range of 0.031 -22 mg/l.

Description of key information

Data for this endpoint includes 3 QSAR predictions conducted using OECD Toolbox software. The predictions include 72 hour EC50s for Desmodesmus subspicatus and Pseudokirchnerella subcapitata (growth rate and biomass) and a 72 hour EC50 for Pseudokirchnerella subcapitata (growth inhibition). The key value has been selected as it is the most conservative QSAR prediction (1.58 mg/l; 72 hour EC50 for D. subspicatus and P.subcapitata).

Key value for chemical safety assessment

EC50 for freshwater algae:

1.58 mg/L