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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
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:
100% sodium O-isobutyl dithiocarbonate
SMILES : O(C(CC)C)C(S([Na]))=S
CHEM : Carbonodithioic acid, o-(2-methylpropyl) ester, sodium salt
CAS Num: 25306-75-6
MOL FOR: C5 H9 O1 S2 Na1
MOL WT : 172.24
Log Kow: 1.78 (used)
Wat Sol: 663 mg/L (measured)
Reference substance (positive control):
no
Duration:
30 d
Dose descriptor:
NOEC
Effect conc.:
12.669 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) =12.669 mg/L (ppm)

Overview of QSARs estimations on long-term aquatic toxicity of  Reaction mass of SIBX toDaphnid     

Method

 

Results

Remarks

Reference

QSAR

estimate

Daphnid , 48-hr LC50 =113.257 mg/L (ppm)

 

Daphnid, 30-day, ChV (chronic value) =12.669 mg/L (ppm)

 

 

Reliable with restrictions,

QSAR estimated data

ECOSAR Program (v1.00)

 

 The ECOSAR QSAR model predicts that NOEC for fresh water species cited as ChV (chronic value) would to be 12.669 mg/l therefore that the substance is effectively not toxic to Daphnid.

 

Daphnid , 48-hr LC50 =113.257 mg/L (ppm)

Daphnid, 30-day, ChV (chronic value) =12.669 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) = 12.669mg/L
Executive summary:

ECOSAR QSAR model predicts that NOEC for fresh water species cited as ChV (chronic value) would to be 12.669 mg/l therefore that the substance is effectively not toxic to Daphnid.

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:
100% sodium O-isobutyl dithiocarbonate
SMILES : O(C(CC)C)C(S([Na]))=S
CHEM : Carbonodithioic acid, o-(2-methylpropyl) ester, sodium salt
CAS Num: 25306-75-6
MOL FOR: C5 H9 O1 S2 Na1
MOL WT : 172.24
Log Kow: 1.78 (used)
Wat Sol: 663 mg/L (measured)
Reference substance (positive control):
no
Duration:
30 d
Dose descriptor:
NOEC
Effect conc.:
22.314 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) = 22.314 mg/L (ppm)

Overview of QSARs estimations on long-term aquatic toxicity of  Reaction mass of SIBX toDaphnid     

Method

 

Results

Remarks

Reference

QSAR

estimate

Mysid Shrimp, 96 -hr, LC50= 241.858 mg/L (ppm)

Mysid Shrimp (SW), 30-day, ChV (chronic value) = 22.314 mg/L (ppm)

 

 

Reliable with restrictions,

QSAR estimated data

ECOSAR Program (v1.00)

 

Mysid Shrimp (SaltWater), 30-day, NOEC cited as ChV (chronic value) =  22.314 mg/L (ppm)

Mysid Shrimp, 96 -hr, LC50= 241.858 mg/L (ppm)

 

Validity criteria fulfilled:
yes
Remarks:
US EPA accepted QSAR method for chemicals properties assessment.
Conclusions:
Mysid Shrimp (SaltWater), 30-day,NOEC cited as ChV (chronic value) = 22.314 mg/L (ppm)
Mysid Shrimp, 96 -hr, LC50= 241.858 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 22.314 mg/L (ppm) was established.

Endpoint:
long-term toxicity to aquatic invertebrates
Type of information:
experimental study
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:
2-methylpropan-1-ol /Isobutyl alcohol/ is both reagents used in the manufacture of Reaction mass of 2-methylpropan-1-ol and sodium O-isobutyl dithiocarbonate and sodium hydroxide . Therefore, 2-methylpropan-1-ol /Isobutyl alcohol/ need to be considered in the assessment of Reaction mass of 2-methylpropan-1-ol and sodium O-isobutyl dithiocarbonate and sodium hydroxide
Qualifier:
no guideline followed
Principles of method if other than guideline:
Method: The test was conducted in line with the provisional procedure proposed by the Federal Environmental Agency (Umweltbundesamt, 1 Jan 1984).
GLP compliance:
no
Analytical monitoring:
not specified
Vehicle:
no
Test organisms (species):
Daphnia magna
Test type:
semi-static
Water media type:
freshwater
Limit test:
no
Total exposure duration:
21 d
Hardness:
NR
Test temperature:
25 0C
pH:
> 7
Dissolved oxygen:
NR
Salinity:
NR
Nominal and measured concentrations:
Test concentrations: 10-1250 mg/l
Details on test conditions:
- beakers covered with glasses
Reference substance (positive control):
no
Duration:
21 d
Dose descriptor:
NOEC
Effect conc.:
20 mg/L
Nominal / measured:
nominal
Conc. based on:
test mat.
Basis for effect:
reproduction
Details on results:
A 21d NOEC of 20 mg/L has been determined for the effects of the test substance (Isobutyl Alcohol ) on reproduction of the Daphnia magna.
Isobutyl Alcohol is both reagents used in the manufacture, as well as decomposition products of xanthates.
Validity criteria fulfilled:
yes
Conclusions:
A 21d NOEC of 20 mg/L has been determined for the effects of the test substance (Isobutyl Alcohol ) on reproduction of the Daphnia magna.
Isobutyl Alcohol is both reagents used in the manufacture, as well as decomposition products of xanthates.

Description of key information

ECOSAR QSAR model predicts that NOEC for fresh water species cited as ChV (chronic value) would to be 12.669 mg/l therefore that the substance is effectively not toxic to Daphnid.
Using the EPIWIN ECOSAR QSAR model, a 30-day NOEC cited as a ChV  (chronic value) for marine water (SW) aquatic invertebrates of 22.314 mg/L (ppm) was established.

Key value for chemical safety assessment

Fresh water invertebrates

Fresh water invertebrates
Effect concentration:
12.669 mg/L

Marine water invertebrates

Marine water invertebrates
Effect concentration:
22.314 mg/L

Additional information

ECOSAR QSAR model predicts that NOEC for fresh water species cited as ChV (chronic value) would to be 12.669 mg/l therefore that the substance is effectively not toxic to Daphnid.

Using the EPIWIN ECOSAR QSAR model, a 30-day NOEC cited as a ChV  (chronic value) for marine water (SW) aquatic invertebrates of 22.314 mg/L (ppm) was established.