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Long-term toxicity to aquatic invertebrates

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Reference
Endpoint:
long-term toxicity to aquatic invertebrates
Type of information:
(Q)SAR
Adequacy of study:
key study
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:
1. SOFTWARE
EPIWIN v4.1

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

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CC(=O)C=Cc1ccccc1

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
please refer to attached QMRF

5. APPLICABILITY DOMAIN
please refer to attached QPRF
Guideline:
other: ECHA Guidance R.6
Principles of method if other than guideline:
- Software tool(s) used including version:
EPIWIN v4.1
- Model(s) used:
ECOSAR v1.11
- Model description: see field 'Justification for non-standard information', 'Attached justification'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification'
GLP compliance:
not specified
Remarks:
not applicable
Specific details on test material used for the study:
CC(=O)C=Cc1ccccc1
Analytical monitoring:
not required
Details on sampling:
Not applicable.
Details on test solutions:
Not applicable.
Test organisms (species):
other: Daphnia, not further specified.
Details on test organisms:
No details available.
Test type:
other: QSAR estimation
Water media type:
not specified
Total exposure duration:
21 d
Post exposure observation period:
Not applicable.
Hardness:
No details available.
Test temperature:
No details available.
pH:
No details available.
Dissolved oxygen:
No details available.
Salinity:
No details available.
Nominal and measured concentrations:
No details available.
Details on test conditions:
No details available.
Reference substance (positive control):
not required
Remarks:
QSAR estimation
Key result
Duration:
21 d
Dose descriptor:
other: ChV (Chronic Value)
Remarks:
geometric mean of the LOEC and NOEC
Effect conc.:
6.235 mg/L
Conc. based on:
test mat.
Remarks on result:
other: based on neutral organic SAR
Remarks:
This result is considered reliable, because the training set consists of a high number of data on different compounds. In addition, the predicted value with this SAR is lower than the prediction with the specific SAR on Vinyl/Allyl Ketones.
Duration:
21 d
Dose descriptor:
other: ChV (Chronic Value)
Remarks:
geometric mean of the LOEC and NOEC
Effect conc.:
14.106 mg/L
Conc. based on:
test mat.
Remarks on result:
other: based on Vinyl/Allyl Ketone SAR
Remarks:
The toxicity value was estimated through application of acute-to-chronic ratios. Since the SAR to derive the acute value is not considered reliable, the chronic result bears also high uncertainty.
Details on results:
No details available.
Results with reference substance (positive control):
No details available.
Reported statistics and error estimates:
No details available.

SMILES : CC(=O)C=Cc1ccccc1

CHEM :

CAS Num:

ChemID1:

MOL FOR: C10 H10 O1

MOL WT : 146.19

Log Kow: 2.037 (EPISuite Kowwin v1.68 Estimate)

Log Kow: (User Entered)

Log Kow: 2.07 (PhysProp DB exp value - for comparison only)

Melt Pt: (User Entered for Wat Sol estimate)

Melt Pt: 41.50 (deg C, PhysProp DB exp value for Wat Sol est)

Wat Sol: 1819 (mg/L, EPISuite WSKowwin v1.43 Estimate)

Wat Sol: (User Entered)

Wat Sol: (PhysProp DB exp value)

--------------------------------------

Values used to Generate ECOSAR Profile

--------------------------------------

Log Kow: 2.037 (EPISuite Kowwin v1.68 Estimate)

Wat Sol: 1819 (mg/L, EPISuite WSKowwin v1.43 Estimate)

--------------------------------------

ECOSAR v1.11 Class-specific Estimations

--------------------------------------

Vinyl/Allyl Ketones

Predicted

ECOSAR Class Organism Duration End Pt mg/L (ppm)

=========================== ================== ======== ======

==========

Vinyl/Allyl Ketones : Fish 96-hr LC50 139.224

Vinyl/Allyl Ketones : Daphnid 48-hr LC50 91.526

Vinyl/Allyl Ketones : Green Algae 96-hr EC50 54.386

Vinyl/Allyl Ketones : Fish ChV 40.988

Vinyl/Allyl Ketones : Daphnid ChV 14.106 !

Vinyl/Allyl Ketones : Green Algae ChV 17.794 !

Vinyl/Allyl Ketones : Fish (SW) 96-hr LC50 1590.739

Vinyl/Allyl Ketones : Mysid (SW) 96-hr LC50 62.646

Vinyl/Allyl Ketones : Fish (SW) ChV 353.879

Vinyl/Allyl Ketones : Mysid (SW) ChV 8.072 !

=========================== ================== ======== ======

==========

Neutral Organic SAR (Baseline Toxicity): Fish 96-hr LC50 111.132

Neutral Organic SAR (Baseline Toxicity): Daphnid 48-hr LC50 63.320

Neutral Organic SAR (Baseline Toxicity): Green Algae 96-hr EC50 47.848

Neutral Organic SAR (Baseline Toxicity): Fish ChV 10.907

Neutral Organic SAR (Baseline Toxicity): Daphnid ChV 6.235

Neutral Organic SAR (Baseline Toxicity): Green Algae ChV 12.627

Note: * = asterisk designates: Chemical may not be soluble enough to

measure this predicted effect. If the effect level exceeds the

water solubility by 10X, typically no effects at saturation (NES)

are reported.

NOTE: ! = exclamation designates: The toxicity value was estimated through

application of acute-to-chronic ratios per methods outlined in

the ECOSAR Methodology Document provided in the ECOSAR Help Menu.

------------------------------

Class Specific LogKow Cut-Offs

------------------------------

If the log Kow of the chemical is greater than the endpoint specific cut-offs

presented below, then no effects at saturation are expected for those endpoints.

Vinyl/Allyl Ketones:

-------------------

Maximum LogKow: 5.0 (Fish 96-hr LC50; Daphnid LC50; Mysid LC50)

Maximum LogKow: 6.4 (Green Algae EC50)

Maximum LogKow: 8.0 (ChV)

Baseline Toxicity SAR Limitations:

---------------------------------

Maximum LogKow: 5.0 (Fish 96-hr LC50; Daphnid LC50)

Maximum LogKow: 6.4 (Green Algae EC50)

Maximum LogKow: 8.0 (ChV)

Validity criteria fulfilled:
yes
Conclusions:
The Chronic Value for daphnids was predicted using the US-EPA software ECOSAR v1.11. The query substance belongs to the specific EOSAR class of Vinyl/Allyl Ketones. However, the SAR for neutral organics is more reliable due to the larger training set. In addition, the result with the neutral organic SAR is lower than with the specific Vinyl/Allyl Ketones SAR. This indicates that narcosis induced by the neutral organic is the primary toxic effect of benzalacetone. For daphnids a chronic value of 6.235 mg/L is predicted with the neutral organic SAR.
Executive summary:

The Chronic Value for daphnids of the test substance was predicted by the computer program ECOSAR v1.11 (EPIWIN v4.1) by US EPA. An extensive set of structure – activity relationships (SARs) is utilized by the computer program, to predict the acute and chronic toxicity for three trophic levels for aquatic species.The mode of toxic action for most neutral organic chemicals is narcosis, and many chemical classes present toxicity to organisms via narcosis (i.e. ethers, alcohols, ketones). However, some organic chemical classes have been identified as having a more specific mode of toxicity. These are typically organics that are reactive and ionizable and that exhibit excess toxicity in addition to narcosis (i.e. acrylates, epoxides, anilines).The query substance belongs to the specific EOSAR class of Vinyl/Allyl Ketones. However, the SAR for neutral organics is more reliable due to the larger training set. In addition, the result with the neutral organic SAR is lower than with the specific Vinyl/Allyl Ketones SAR. This indicates that narcosis induced by the neutral organic is the primary toxic effect of benzalacetone. For daphnids a chronic value of 6.235 mg/L is predicted with the neutral organic SAR.

Description of key information

Calculation with ECOSAR v1.11 (EPIWIN software by US-EPA), Chronic Value for Daphnia: 6.235 mg/L 

Key value for chemical safety assessment

EC10, LC10 or NOEC for freshwater invertebrates:
6.235 mg/L

Additional information

The Chronic Value for daphnids of the test substance was predicted by the computer program ECOSAR v1.11 (EPIWIN v4.1) by US EPA.An extensive set of structure – activity relationships (SARs) is utilized by the computer program, to predict the acute and chronic toxicity for three trophic levels for aquatic species.The mode of toxic action for most neutral organic chemicals is narcosis, and many chemical classes present toxicity to organisms via narcosis (i.e. ethers, alcohols, ketones). However, some organic chemical classes have been identified as having a more specific mode of toxicity. These are typically organics that are reactive and ionizable and that exhibit excess toxicity in addition to narcosis (i.e. acrylates, epoxides, anilines).The query substance belongs to the specific EOSAR class of Vinyl/Allyl Ketones. However, the SAR for neutral organics is more reliable due to the larger training set. In addition, the result with the neutral organic SAR is lower than with the specific Vinyl/Allyl Ketones SAR. This indicates that narcosis induced by the neutral organic is the primary toxic effect of benzalacetone. For daphnids a chronic value of 6.235 mg/L is predicted with the neutral organic SAR.