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EC number: 220-977-9 | CAS number: 2956-12-9
Long-term toxicity to aquatic invertebrates
Administrative data
Link to relevant study record(s)
- Endpoint:
- long-term toxicity to aquatic invertebrates
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- 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:
- QSAR prediction:US EPA accepted QSAR method for chemicals properties assessment.
- Qualifier:
- according to guideline
- Guideline:
- other: QSAR
- Principles of method if other than guideline:
- EPI Suite v 4.0/ECOSARv1.00
- GLP compliance:
- no
- Remarks:
- not applicable to QSAR models
- Analytical monitoring:
- not required
- Vehicle:
- not specified
- Test organisms (species):
- other: Daphnid species
- Details on test organisms:
- no further information
- Test type:
- other: QSAR model
- Water media type:
- freshwater
- Limit test:
- no
- Total exposure duration:
- 30 d
- Hardness:
- not applicable. QSAR model
- Test temperature:
- not applicable. QSAR model
- pH:
- not applicable. QSAR model
- Dissolved oxygen:
- not applicable. QSAR model
- Salinity:
- not applicable. QSAR model
- Details on test conditions:
- SMILES : O(C(=S)SCC=C)CCCCC
CHEM : Carbonic acid, dithio-, S-allyl O-pentyl ester
CAS Num: 2956-12-9
MOL FOR: C9 H16 O1 S2
MOL WT : 204.35
Log Kow: 3.329 (EPISuite Kowwin v1.68 Estimate)
Wat Sol: 59.63 (mg/L, EPISuite WSKowwin v1.43 Estimate) - Reference substance (positive control):
- no
- Duration:
- 30 d
- Dose descriptor:
- NOEC
- Effect conc.:
- 3.846 mg/L
- Nominal / measured:
- not specified
- Conc. based on:
- not specified
- Basis for effect:
- not specified
- Remarks on result:
- other: cited as a ChV value
- Details on results:
- Daphnid, 30-day,NOEC for freshwater species cited as ChV (chronic value) =3.846 mg/L (ppm)
- Reported statistics and error estimates:
- The ECOSAR QSAR model predicts that 30-day NOECcited as a ChV (chronic value) for fresh water species would to be 3.846 mg/l therefore that the substance is effectively highly toxic to Daphnid.
- Validity criteria fulfilled:
- yes
- Remarks:
- US EPA accepted QSAR method for chemicals properties assessment.
- Conclusions:
- Daphnid, 30-day,NOEC cited as ChV (chronic value) = 3.846 mg/L
- Executive summary:
The ECOSAR QSAR model predicts that 30-day NOECcited as a ChV (chronic value) for fresh water species would to be 3.846 mg/l therefore that the substance is moderately toxic to Daphnid.
Daphnid , 48-hr LC50 =8.244mg/L (ppm)
Daphnid, 30-day, ChV (chronic value) =3.846 mg/L (ppm)
- Endpoint:
- long-term toxicity to aquatic invertebrates
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- 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:
- QSAR prediction: US EPA accepted QSAR method for chemicals properties assessment.
- Qualifier:
- according to guideline
- Guideline:
- other: QSAR
- Principles of method if other than guideline:
- EPI Suite v 4.0/ECOSARv1.00
- GLP compliance:
- no
- Remarks:
- not applicable to QSAR models
- Analytical monitoring:
- not specified
- Vehicle:
- not specified
- Test organisms (species):
- other: Mysid shrimp
- Details on test organisms:
- Scientific name: Americamysis bahia
Common name: Opossum shrimp, Mysid shrimp, Mysids - Test type:
- other: QSAR model
- Water media type:
- saltwater
- Limit test:
- no
- Total exposure duration:
- 30 d
- Hardness:
- not applicable. QSAR model
- Test temperature:
- not applicable. QSAR model
- pH:
- not applicable. QSAR model
- Dissolved oxygen:
- not applicable. QSAR model
- Salinity:
- not applicable. QSAR model
- Details on test conditions:
- SMILES : O(C(=S)SCC=C)CCCCC
CHEM : Carbonic acid, dithio-, S-allyl O-pentyl ester
CAS Num: 2956-12-9
MOL FOR: C9 H16 O1 S2
MOL WT : 204.35
Log Kow: 3.329 (EPISuite Kowwin v1.68 Estimate)
Wat Sol: 59.63 (mg/L, EPISuite WSKowwin v1.43 Estimate) - Reference substance (positive control):
- no
- Duration:
- 30 d
- Dose descriptor:
- NOEC
- Effect conc.:
- 16.053 mg/L
- Nominal / measured:
- not specified
- Conc. based on:
- not specified
- Basis for effect:
- not specified
- Remarks on result:
- other: cited as a ChV value
- Details on results:
- Mysid Shrimp (SaltWater), 30-day,NOEC cited as ChV (chronic value) = 16.053 mg/L (ppm)
- Validity criteria fulfilled:
- yes
- Remarks:
- US EPA accepted QSAR method for chemicals properties assessment.
- Conclusions:
- Mysid Shrimp, 96 -hr, LC50= 3.276 mg/L (ppm)
Mysid Shrimp (SW), 30-day, ChV (chronic value) = 16.053 mg/L (ppm) - Executive summary:
Using the EPIWIN ECOSAR QSAR model, a 30-day NOEC cited as a ChV (chronic value) for marine water (SW) aquatic invertebrates of 16.053 mg/L (ppm) was established.
Referenceopen allclose all
Overview of QSARs estimations on long-term aquatic toxicity of
S-allyl O-pentyl dithiocarbonate
to Daphnid
Method
|
Results |
Remarks |
Reference |
QSAR estimate |
Daphnid , 48-hr LC50 = 8.244 mg/L (ppm)
Daphnid, 30-day, ChV (chronic value) =3.846 mg/L (ppm)
|
Reliable with restrictions, QSAR estimated data |
ECOSAR Program (v1.00) |
The ECOSAR QSAR model predicts that 30-day NOECcited as a ChV (chronic value) for fresh water species would to be 3.846 mg/l therefore that the substance is moderately toxic to Daphnid.
Daphnid , 48-hr LC50 =8.244 mg/L (ppm)
Daphnid, 30-day, ChV (chronic value) =3.846 mg/L (ppm)
Overview of QSARs estimations on long-term aquatic toxicity of S-allyl O-pentyl dithiocarbonate
to Mysid shrimp
Method
|
Results |
Remarks |
Reference |
QSAR estimate |
Mysid Shrimp, 96 -hr, LC50= 3.276 mg/L (ppm) Mysid Shrimp (SW), 30-day, ChV (chronic value) = 16.053 mg/L (ppm)
|
Reliable with restrictions, QSAR estimated data |
ECOSAR Program (v1.00) |
Mysid Shrimp, 96 -hr, LC50= 3.276 mg/L (ppm)
Mysid Shrimp (SW), 30-day, ChV (chronic value) = 16.053 mg/L (ppm)
Description of key information
The ECOSAR QSAR model predicts that 30-day NOECcited as a ChV (chronic value) for fresh water species would to be 3.846 mg/l therefore that the substance is moderately toxic to Daphnid.
Using the EPIWIN ECOSAR QSAR model, a 30-day NOECcited as a ChV (chronic value) for marine water (SW) aquatic invertebrates of 16.053 mg/L (ppm)was established.
Key value for chemical safety assessment
Fresh water invertebrates
Fresh water invertebrates
- Effect concentration:
- 3.846 mg/L
Marine water invertebrates
Marine water invertebrates
- Effect concentration:
- 16.053 mg/L
Additional information
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