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Toxicity to aquatic algae and cyanobacteria

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Endpoint:
toxicity to aquatic algae and cyanobacteria
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
2016
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 adequate and reliable documentation / justification
Justification for type of information:
The executive summary of the prediction is presented in the present section. The accompaning files are attached.
The long-term algae result (ErC10/NOEC) for the neutral organic Isocyclogeraniol is predicted to be 2.3 mg/L based on the ECOSAR SAR for neutral organics using an estimated log Kow of 3.3, molecular weight of 154.25 and the equation: Log 96h EC50 (mmol/L) = -0.6029 log Kow + 0.1648
Isocyclogeraniol falls within the applicability domain of the ECOSAR prediction because: a) the substance is a neutral organic presenting the toxicity solely by its bioavailability (i.e. without fragments that activate this chemical class); b) its log Kow is 3.3 (=< 8.0); c) its MW is 154.25 (< 1000); and; d) the toxicity predicted is below its water solubility of 656.2 mg/L.
The measured and predicted log Kow values of Isocyclogeraniol (3.6 and 3.3, respectively) are sufficiently similar and will not influence the uncertainty of the prediction. The measured versus the predicted chronic algae values, of the substances in the training set of ECOSAR with similar log Kow values and the fragrance types of Neutral Organics (see QMR), show that the prediction for Isocyclogeraniol presents similar uncertainty as can be expected from experimental testing. This means that the prediction is reliable and a Klimisch 2 can be assigned for this prediction. In accordance with REACH Annex XI, the validity of the (Q)SAR is documented in a QMR for chronic algae toxicity on neutral organics. The adequate and reliable documentation, presented in the study record, further supports this prediction.
Reference:
Composition 1
Qualifier:
according to
Guideline:
other: REACH Guidance R.6: QSARs and grouping of chemicals. Version May 2008.
Version / remarks:
In the QMR attached the model specifications are presented. In this QMR is referenced to the Methodology document for the ecological Structure-Activity Relationship model (ECOSAR) Class Programm MS Windows v1.1'. United States Environmental Protection Agency, Office of Pollution Prevention and Toxics, Washington DC (2011).
Deviations:
not applicable
GLP compliance:
no
Test material information:
Composition 1
Specific details on test material used for the study:
SMILES: OCC(C(CC(=C1)C)C)C1C
Test organisms (species):
other: green algae
Water media type:
freshwater
Total exposure duration:
96 h
Key result
Duration:
96 h
Dose descriptor:
other: ChV (chronic value)
Remarks:
equivalent to NOEC
Effect conc.:
2.3 mg/L
Nominal / measured:
estimated
Conc. based on:
test mat.
Basis for effect:
growth rate
Remarks on result:
other: QSAR estimated value
Remarks:
ECOSAR Class: Neutral organics

ECOSAR v1.11 predicted that the 96h-ChV (chronic value) of Isocyclogeraniol to green algae is 2.3 mg/L.

Validity criteria fulfilled:
yes
Remarks:
The substance is in the applicability domain of the scientific valid model. In addition, N=41 and R2=0.68
Conclusions:
ECOSAR v1.11 predicted that the 96h-ChV (chronic value) of Isocyclogeraniol to green algae is 2.3 mg/L.
Executive summary:

The chronic algae ChV for the neutral organic isocyclogeraniol is predicted to be 2.3 mg/L based on the ECOSAR SAR for neutral organics using an estimated log Kow of 3.3, molecular weight of 154.25 and the equation: Log 96h EC50 (mmol/L) = -0.6029 log Kow + 0.1648

Isocyclogeraniol falls within the applicability domain of the ECOSAR prediction because: a) isocyclogeraniol is a neutral organic presenting the toxicity solely by its bioavailability (i.e. without fragments that activate this chemical class); b) its log Kow is 3.3 (=< 8.0); c) its MW is 154.25 (< 1000); and; d) the toxicity predicted is below its water solubility of 656.2 mg/L.

The measured and predicted log Kow values of isocyclogeraniol (3.6 and 3.3, respectively) are sufficiently similar and will not influence the uncertainty of the prediction. The measured versus the predicted chronic algae values, of the substances in the training set of ECOSAR with similar log kow values and the fragrance types of Neutral Organics (see QMR), show that the prediction for isocyclogeraniol presents similar uncertainty as can be expected from experimental testing. This means that the prediction is reliable and a Klimisch 2 can be assigned for this prediction. In accordance with REACH Annex XI, the validity of the (Q)SAR is documented in a QMR for chronic algae toxicity on neutral organics. The adequate and reliable documentation further supports this prediction.

Endpoint:
toxicity to aquatic algae and cyanobacteria
Remarks:
ErC50 at 72h
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
2016
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 adequate and reliable documentation / justification
Justification for type of information:
The executive summary of the prediction is presented here. The accompaning files are attached to the study record.
The acute algae ErC50 for the neutral organic substance isocyclogeraniol is predicted to be 6.8 mg/L based on the ECOSAR SAR for neutral organics using an estimated log Kow of 3.3, molecular weight of 154.25 and the equation: Log 96h-EC50 (mmol/L) = -0.6922 log Kow + 0.9253
Isocyclogeraniol falls in the applicability domain of the ECOSAR prediction because: a) isocyclogeraniol is a neutral organic presenting the toxicity solely by its bioavailability (i.e. without fragments that activate this chemical class); b) its log Kow is 3.3 (=< 6.4); c) its MW is 154.25 (< 1000); and; d) the toxicity predicted is below its measured water solubility of 656.2 mg/L.
The predicted log Kow of isocyclogeraniol is similar to the measured one (3.3 and 3.6, respectively). The measured acute algae information from Log Kow related substances in the ECOSAR training set and in the IFF fragrance types of Neutral Organics present similar EC50 values and therefore there is no remaining uncertainty. The fit in the applicability domain and the availability of a substance with a similar Log Kow in the training set results in limited uncertainty of the isocyclogeraniol prediction. This shows that the prediction is reliable and a Klimisch 2 can be assigned. In accordance with REACH Annex XI, the validity of the (Q)SAR is documented in a QMR for acute algae toxicity on neutral organics (see attached report). The adequate and reliable documentation, are attached in the study record, further supports this prediction.
Reference:
Composition 1
Qualifier:
according to
Guideline:
other: REACH Guidance R.6: QSARs and grouping of chemicals. Version May 2008.
Version / remarks:
In the QMR attached the model specifications are presented. In this QMR is referenced to the Methodology document for the ecological Structure-Activity Relationship model (ECOSAR) Class Programm MS Windows v1.1'. United States Environmental Protection Agency, Office of Pollution Prevention and Toxics, Washington DC (2011).
Deviations:
not applicable
GLP compliance:
no
Test material information:
Composition 1
Specific details on test material used for the study:
SMILES: OCC(C(CC(=C1)C)C)C1C
Test organisms (species):
other: green algae
Water media type:
freshwater
Total exposure duration:
96 h
Key result
Duration:
72 h
Dose descriptor:
EC50
Effect conc.:
6.8 mg/L
Nominal / measured:
estimated
Conc. based on:
test mat.
Basis for effect:
growth rate
Remarks on result:
other: QSAR estimated value
Remarks:
ECOSAR class: Neutral organics
Validity criteria fulfilled:
yes
Remarks:
The ECOSAR-Neutral organics equation is valid when using the OECD criteria. In addition, N=41 and R2 is 0.68
Conclusions:
ECOSAR v1.11 predicted that the 96h-EC50 of Isocyclogeraniol to green algae is 6.8 mg/L.
Executive summary:

The acute algae ErC50 for the neutral organic substance isocyclogeraniol is predicted to be 6.8 mg/L based on the ECOSAR SAR for neutral organics using an estimated log Kow of 3.3, molecular weight of 154.25 and the equation:Log 96h-EC50 (mmol/L) = -0.6922 log Kow + 0.9253

Isocyclogeraniol falls in the applicability domain of the ECOSAR prediction because: a) isocyclogeraniol is a neutral organic presenting the toxicity solely by its bioavailability (i.e. without fragments that activate this chemical class); b) its log Kow is 3.3 (=< 6.4); c) its MW is 154.25 (< 1000); and; d) the toxicity predicted is below its measured water solubility of 656.2 mg/L.

The predicted log Kow of isocyclogeraniol is similar to the measured one (3.3 and 3.6, respectively). The measured acute algae information from Log Kow related substances in the ECOSAR training set and in the IFF fragrance types of Neutral Organics present similar EC50 values and therefore there is no remaining uncertainty. The fit in the applicability domain and the availability of a substance with a similar Log Kow in the training set results in limited uncertainty of the isocyclogeraniol prediction. This shows that the prediction is reliable and a Klimisch 2 can be assigned. In accordance with REACH Annex XI, the validity of the (Q)SAR is documented in a QMR for acute algae toxicity on neutral organics. The adequate and reliable documentation further supports this prediction.

Description of key information

The acute algae ErC50 for the neutral organic substance isocyclogeraniol is predicted to be 6.8 mg/L based on the ECOSAR SAR for neutral organics using an estimated log Kow of 3.3, molecular weight of 154.25 and the equation:Log 96h-EC50 (mmol/L) = -0.6922 log Kow + 0.9253

Isocyclogeraniol falls in the applicability domain of the ECOSAR prediction because: a) isocyclogeraniol is a neutral organic presenting the toxicity solely by its bioavailability (i.e. without fragments that activate this chemical class); b) its log Kow is 3.3 (=< 6.4); c) its MW is 154.25 (< 1000); and; d) the toxicity predicted is below its measured water solubility of 656.2 mg/L.

The predicted log Kow of isocyclogeraniol is similar to the measured one (3.3 and 3.6, respectively). The measured acute algae information from Log Kow related substances in the ECOSAR training set and in the IFF fragrance types of Neutral Organics present similar EC50 values and therefore there is no remaining uncertainty. The fit in the applicability domain and the availability of a substance with a similar Log Kow in the training set results in limited uncertainty of the isocyclogeraniol prediction. This shows that the prediction is reliable and a Klimisch 2 can be assigned. In accordance with REACH Annex XI, the validity of the (Q)SAR is documented in a QMR for acute algae toxicity on neutral organics. The adequate and reliable documentation further supports this prediction.

The chronic algae ChV for the neutral organic isocyclogeraniol is predicted to be 2.3 mg/L based on the ECOSAR SAR for neutral organics using an estimated log Kow of 3.3, molecular weight of 154.25 and the equation: Log 96h EC50 (mmol/L) = -0.6029 log Kow + 0.1648

Isocyclogeraniol falls within the applicability domain of the ECOSAR prediction because: a) isocyclogeraniol is a neutral organic presenting the toxicity solely by its bioavailability (i.e. without fragments that activate this chemical class); b) its log Kow is 3.3 (=< 8.0); c) its MW is 154.25 (< 1000); and; d) the toxicity predicted is below its water solubility of 656.2 mg/L.

The measured and predicted log Kow values of isocyclogeraniol (3.6 and 3.3, respectively) are sufficiently similar and will not influence the uncertainty of the prediction. The measured versus the predicted chronic algae values, of the substances in the training set of ECOSAR with similar log kow values and the fragrance types of Neutral Organics (see QMR), show that the prediction for isocyclogeraniol presents similar uncertainty as can be expected from experimental testing. This means that the prediction is reliable and a Klimisch 2 can be assigned for this prediction. In accordance with REACH Annex XI, the validity of the (Q)SAR is documented in a QMR for chronic algae toxicity on neutral organics. The adequate and reliable documentation further supports this prediction.

Key value for chemical safety assessment

EC50/LC50 for freshwater algae:
6.8 mg/L
EC10, LC10 or NOEC for freshwater algae:
2.3 mg/L

Additional information