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Short-term toxicity to aquatic invertebrates

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Endpoint:
short-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 model
Principles of method if other than guideline:
EPI Suite v 4.0/ECOSARv1.00
GLP compliance:
no
Remarks:
not applicable. QSAR model
Analytical monitoring:
not required
Vehicle:
no
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:
freshwater
Limit test:
no
Total exposure duration:
96 h
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
Nominal and measured concentrations:
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):
not required
Duration:
96 h
Dose descriptor:
LC50
Effect conc.:
3.276 mg/L
Nominal / measured:
nominal
Conc. based on:
test mat.
Basis for effect:
mortality
Details on results:
The ECOSAR QSAR model predicts that LC50 for fresh water species cited would to be 3.276 mg/l therefore that the substance is effectively moderately toxic to Mysid shrimp.

Overview of QSARs estimations on short-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:
The ECOSAR QSAR model predicts that LC50 for fresh water species cited would to be 3.276 mg/l therefore that the substance is effectively moderately toxic to Mysid shrimp.
Executive summary:

The ECOSAR QSAR model predicts that LC50 for fresh water species cited would to be 3.276 mg/l therefore that the substance is effectively moderately toxic to Mysid shrimp.

 

 

Endpoint:
short-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 model
Principles of method if other than guideline:
EPI Suite v 4.0/ECOSARv1.00
GLP compliance:
no
Remarks:
not applicable. QSAR model
Analytical monitoring:
not required
Vehicle:
no
Test organisms (species):
other: Daphnid species
Test type:
other: QSAR model
Water media type:
freshwater
Limit test:
no
Total exposure duration:
48 h
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
Nominal and measured concentrations:
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):
not required
Duration:
48 h
Dose descriptor:
LC50
Effect conc.:
8.244 mg/L
Nominal / measured:
nominal
Conc. based on:
test mat.
Basis for effect:
mortality

Overview of QSARs estimations on short-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 LC50 for fresh water species cited would to be   8.244 mg/l therefore that the substance is effectively moderately toxic to Daphnid. 

 

Daphnid , 48-hr LC50 =8.244 mg/L (ppm)

Daphnid, 30-day, ChV (chronic value) =3.846mg/L (ppm)

 

Validity criteria fulfilled:
yes
Remarks:
US EPA accepted QSAR method for chemicals properties assessment.
Conclusions:
The ECOSAR QSAR model predicts that LC50 for fresh water species cited would to be   8.244 mg/l therefore that the substance is effectively moderately toxic to Daphnid. 
 
Executive summary:

The ECOSAR QSAR model predicts that LC50 for fresh water species cited would to be   8.244 mg/l therefore that the substance is effectively moderately toxic to Daphnid. 

 Daphnid , 48-hr LC50 =8.244 mg/L (ppm)

Endpoint:
short-term toxicity to aquatic invertebrates
Type of information:
other: published data
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
study well documented, meets generally accepted scientific principles, acceptable for assessment
Justification for type of information:
Potassium O-pentyl dithiocarbonate is similar to S-allyl O-pentyl dithiocarbonate . Comparable metabolism would occur.
Qualifier:
according to
Guideline:
OECD Guideline 202 (Daphnia sp. Acute Immobilisation Test)
GLP compliance:
yes
Analytical monitoring:
no
Vehicle:
no
Test organisms (species):
Daphnia magna
Details on test organisms:
SPECIES #
(NAME): 5 Daphnia magna (Water Flea)
AGE: NR NR
LIFE STAGE: not reported, unknown
COMMENT: NR
Test type:
static
Water media type:
freshwater
Limit test:
no
Total exposure duration:
24 h
Hardness:
NR
Test temperature:
NR
pH:
NR
Dissolved oxygen:
NR
Salinity:
NR
Nominal and measured concentrations:
TYPE VALUE RANGES STANDARD CONC (ug/L) IONCIC FRACTION
F 3000 NR TO NR 3000 ug/L NR
Details on test conditions:
TEST CONDITIONS
STUDY TYPE:
MEDIA: FW (Fresh water)
LOCATION: LAB (Laboratory, indoor)
CONTROL: I (insufficient control)
EXPOSURE TYPE: S ( static)
APPLICATION FREQ.: 1 X
EXPOSURE DUR.: 24 hour(s)
STAND DUR. (D): 1 day(s
TEST CONCENTRATION
CHEM ANAL. METHOD: unmeasured
UNIT OF MEASURE: ug/L micrograms per liter

TYPE VALUE RANGES STANDARD CONC (ug/L) IONCIC FRACTION
F 3000 NR TO NR 3000 ug/L NR

WATER QUALITY VALUE RANGE (UNIT)
TEMPERATURE: NR NR TO NR C
pH: NR NR TO NR
HARDNESS: NR NR TO NR mg/L CaCO3
SALINITY: NR NR TO NR
ALKALINITY: NR NR TO NR mg/L CaCO3
CONDUCTIVITY: NR NR TO NR NR
DISSOLVED OXYGEN: NR NR TO NR mg/l
ORGANIC CARBON (NR): NR NR TO NR NR
Reference substance (positive control):
no
Duration:
24 h
Dose descriptor:
EC50
Effect conc.:
3 mg/L
Nominal / measured:
nominal
Conc. based on:
test mat.
Basis for effect:
mobility
Details on results:
EFFECT RESULTS
EFFECT:Intoxication
TREND:NR
RESPONSE SITE:NR
% EFFECT:NR
EFFECT MEASUREMENT:Immobile

ENDPOINT: Effective concentration to 50% of test organisms
ENDPOINT ASSIGN.:X
SIGNIFICANCE: NA
LEVEL:NA
BCF Value (F): NR ( NR to NR
OTHER EFFECTS: EC10-95, FATE
Validity criteria fulfilled:
yes
Conclusions:
A 24 h EC50 of 3 mg/L has been determined for the effects of the test substance on immobilation of the Daphnia magna .
Endpoint:
short-term toxicity to aquatic invertebrates
Type of information:
other: published data
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
study well documented, meets generally accepted scientific principles, acceptable for assessment
Justification for type of information:
Carbon disulphide (CAS number 75–15–0) is both reagents used in the manufacture of S-allyl O-pentyl dithiocarbonate. Therefore, Carbon disulphide (CAS number 75–15–0) need to be considered in the assessment of S-allyl O-pentyl dithiocarbonate.
Qualifier:
according to
Guideline:
OECD Guideline 202 (Daphnia sp. Acute Immobilisation Test)
Deviations:
yes
Remarks:
incubation in sealed vessels due to volatility of CS2
GLP compliance:
no
Analytical monitoring:
no
Vehicle:
no
Details on test solutions:
- Stock solution were prepared fresh each day.
- Test solutions were renewed daily.
Test organisms (species):
Daphnia magna
Details on test organisms:
SPECIES #
(NAME): 5 Daphnia magna
(Water Flea)
AGE: NR NR
LIFE STAGE: not reported, unknown
COMMENT: Food: Chlorella pyrenoidosa
Test type:
semi-static
Water media type:
freshwater
Limit test:
no
Total exposure duration:
48 h
Hardness:
225 mg CaCO3/L
Test temperature:
20 °C
pH:
8.1
Dissolved oxygen:
Not reported
Salinity:
Not reported
Nominal and measured concentrations:
TEST CONCENTRATION
CHEM ANAL. METHOD: unmeasured
UNIT OF MEASURE: ug/L micrograms per liter

TYPE VALUE RANGE STANDARD CONC (ug/L) ION
F 2100 1900 TO2200 2100 (1900-2200) ug/L NR
Details on test conditions:
Tests were carried out in sealed vessels to prevent evaporation of CS2.
The complete compostion of the test medium is given in Van Leeuwen and Maas, Environ. Pollution A37: 105-115 (1985).
Daphnids were fed with algal cells (Chlorella pyrenoidosa), 1E5 cells/mL.
Reference substance (positive control):
no
Duration:
48 h
Dose descriptor:
EC50
Effect conc.:
2.1 mg/L
Nominal / measured:
nominal
Conc. based on:
act. ingr.
Basis for effect:
mobility
Remarks on result:
other: 95% C.I.: 1.9 - 2.2 mg/L
Duration:
48 h
Dose descriptor:
EC50
Effect conc.:
5.64 mg/L
Nominal / measured:
nominal
Conc. based on:
test mat.
Basis for effect:
mobility
Remarks on result:
other: On a molecular weight scaled basis, the EC50 would be 5.64 mg/l. (2.1 x 204.35) /76.13 =5.64 mg/l
Details on results:
The S-allyl O-pentyl dithiocarbonate (CAS No. 2956-12-9), the subject of this dossier) is expected to exhibit very similar toxicity to Carbon disulphide (CS2, (CAS No. 75-15-0)). Comparable metabolism would occur.
On a molecular weight scaled basis, the EC50 would be 5.64 mg/l. (2.1 x 204.35) /76.13 =5.64 mg/l
Validity criteria fulfilled:
yes
Conclusions:
The 48-h EC50 for Daphnia magna in a sealed system was 2.1 mg /L.
The S-allyl O-pentyl dithiocarbonate (CAS No. 2956-12-9), the subject of this dossier) is expected to exhibit very similar toxicity to Carbon disulphide (CS2, (CAS No. 75-15-0)). Comparable metabolism would occur.
On a molecular weight scaled basis, the EC50 would be 5.64 mg/l. (2.1 x 204.35) /76.13 =5.64 mg/l
Executive summary:

The S-allyl O-pentyl dithiocarbonate  (CAS No. 2956-12-9), the subject of this dossier) is expected to exhibit very similar toxicity to Carbon disulphide (CS2, (CAS No. 75-15-0)). Comparable metabolism would occur.

On a molecular weight scaled basis, the EC50 would be 5.64 mg/l.  (2.1 x 204.35) /76.13 =5.64 mg/l

Description of key information

The ECOSAR QSAR model predicts that LC50 for fresh water species cited would to be   8.244 mg/l therefore that the substance is effectively moderately toxic to Daphnid. 

The ECOSAR QSAR model predicts that LC50 for fresh water species cited would to be 3.276 mg/l therefore that the substance is effectively moderately toxic to Mysid shrimp.

Key value for chemical safety assessment

EC50/LC50 for freshwater invertebrates:
8.244 mg/L
EC50/LC50 for marine water invertebrates:
0.82 mg/L

Additional information