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Long-term toxicity to aquatic invertebrates

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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:
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. 

 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)

 

 

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:
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)

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) 

 

 

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.

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

EC10, LC10 or NOEC for freshwater invertebrates:
3.846 mg/L
EC10, LC10 or NOEC for marine water invertebrates:
16.053 mg/L

Additional information