Monalazone disodium

Short-term toxicity to aquatic invertebrates

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

short-term toxicity to aquatic invertebrates

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Study period:

2018

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:

The calculation was using the scientific acceptable software program as recommended in REACH Guideline R.6 under REACH Regulation (EC) No 1907/2006.

SMILES (used for QSAR prediction): C(=O)(O)c1ccc(S(=O)(O)=NCl)cc1

ID of substance (used for QSAR prediction)
EC Number 262-810-2 Registry Number 61477-95-0 PubChem CID
Chemical Name monalazone disodium
Molecular Formula C7 H6 CL1 N1 O4 S1 Molecular weight (g/mole) 235.64

Qualifier:

according to guideline

Guideline:

other: REACH Guidance on QSARs R.6

GLP compliance:

not specified

Test organisms (species):

Daphnia magna

Duration:

48 h

Dose descriptor:

LC50

Effect conc.:

196.56 mg/L

Nominal / measured:

estimated

Conc. based on:

other: Leadscope

Basis for effect:

mortality

Remarks on result:

other: Domain: IN

Duration:

48 h

Dose descriptor:

EC50

Effect conc.:

117.484 mg/L

Nominal / measured:

estimated

Conc. based on:

other: Battery

Basis for effect:

not specified

Remarks on result:

other: Domain: IN

Validity criteria fulfilled:

not specified

Conclusions:

Predicted value 117.484 and 196.5663 mg/l

Reference 2

Endpoint:

short-term toxicity to aquatic invertebrates

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Study period:

2018

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:

The calculation was using the scientific acceptable software program as recommended in REACH Guideline R.6 under REACH Regulation (EC) No 1907/2006.

SMILES (used for QSAR prediction): C(=O)(O)c1ccc(S(=O)(O)=NCl)cc1

ID of substance (used for QSAR prediction)
EC Number 262-810-2 Registry Number 61477-95-0 PubChem CID
Chemical Name monalazone disodium
Molecular Formula C7 H6 CL1 N1 O4 S1 Molecular weight (g/mole) 235.64

Qualifier:

according to guideline

Guideline:

other: REACH Guidance on QSARs R.6

GLP compliance:

not specified

Duration:

48 h

Dose descriptor:

EC50

Effect conc.:

36 627.262 mg/L

Nominal / measured:

estimated

Conc. based on:

other: Most Toxic Class: Neutral Organic SAR

Basis for effect:

mortality

Remarks on result:

other: Domain: IN, Max. Log Kow for Most Toxic Class: 5

Duration:

48 h

Dose descriptor:

LC50

Effect conc.:

4 081.796

Nominal / measured:

estimated

Conc. based on:

not specified

Basis for effect:

mortality

Remarks on result:

other: Neutral Organic SAR

ECOSAR Version 1.11 Results Page

SMILES : c1cc(ccc1C(=O)O)S(=O)(=O)NCL

User SMILES: c1cc(ccc1C(=O)O([Na]))S(=O)(=O)N([Na])CL

CHEM : Monalazone disodium

CAS Num: 61477-95-0

ChemID1:

MOL FOR: C7 H6 CL1 N1 O4 S1

MOL WT : 235.64

Log Kow: 0.170 (EPISuite Kowwin v1.68 Estimate)

Log Kow: (User Entered)

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

Melt Pt: (User Entered for Wat Sol estimate)

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

Wat Sol: 2.029E+004 (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: 0.170 (EPISuite Kowwin v1.68 Estimate)

Wat Sol: 2.029E+004 (mg/L, EPISuite WSKowwin v1.43 Estimate)

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

ECOSAR v1.11 Class-specific Estimations

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

Amides -acid

***************************************************************************

* NOTE: METAL ([Na], [Li] or [K]) HAS BEEN REMOVED FOR PROPER ESTIMATION. *

* SALTS SHOULD BE ENTERED IN ECOSAR AS THE NEUTRAL NON-SALT FORM OF THE *

* MOLECULE CORRESPONDING TO EITHER THE FREE BASE OR CONJUGATE ACID. *

* SEE HELP MENU FOR MORE INFORMATION *

***************************************************************************

Predicted

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

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

--> Acid moeity found: Predicted values multiplied by 10

Amides -acid : Fish 96-hr LC50 14318.632

Amides -acid : Daphnid 48-hr LC50 36627.262 *

Amides -acid : Green Algae 96-hr EC50 303.437

Amides -acid : Fish ChV 8.272

Amides -acid : Daphnid ChV 613.986

Amides -acid : Green Algae ChV 131.730

Amides -acid : Fish (SW) 96-hr LC50 12415.131

Amides -acid : Mysid (SW) 96-hr LC50 440.855

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

Neutral Organic SAR : Fish 96-hr LC50 8511.740

(Baseline Toxicity) : Daphnid 48-hr LC50 4081.796

: Green Algae 96-hr EC50 1512.181

: Fish ChV 681.676

: Daphnid ChV 248.753

: Green Algae ChV 271.844

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.

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

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.

Amides :

-------

Maximum LogKow: >8.5 (LC50)

Maximum LogKow: >8.0 (EC50,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)

Reference 3

Endpoint:

short-term toxicity to aquatic invertebrates

Type of information:

read-across from supporting substance (structural analogue or surrogate)

Adequacy of study:

supporting study

Study period:

2005

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

guideline study with acceptable restrictions

Justification for type of information:

Read-across justification is provided in Appendix 3 of the CSR.

Reason / purpose for cross-reference:

reference to same study

Qualifier:

according to guideline

Guideline:

OECD Guideline 202 (Daphnia sp. Acute Immobilisation Test)

Deviations:

not specified

GLP compliance:

not specified

Specific details on test material used for the study:

- Name of test material (as cited in study report): Methyl 4-hydroxybenzoate
- Molecular weight: 152.15
- Analytical purity: minimum 99%
- Source: used as purchased from Wako Pure Chemical Industries, Osaka, Japan.

Analytical monitoring:

not specified

Details on sampling:

The concentrations of the resultant solutions were checked before and after (48 h) exposure experiments by UV spectra.

Vehicle:

no

Details on test solutions:

To prepare the highest test solution, a test compound was dissolved in the aerated test medium and the pH was, where necessary, adjusted carefully with 1 mol/L NaOH solution to 7.45 ± 0.05, and then diluted to prepare a series of test solutions. Test medium used was ‘‘moderately hard water’’ prepared from deionized and distilled water (total hardness, ca. 100 mg CaCO3 /L; USEPA, 1993), and after aeration the pH was adjusted to 7.45 ± 0.05 with 1 mol l/L HCl.

Test organisms (species):

Daphnia magna

Details on test organisms:

TEST ORGANISM
- Common name: Daphnia magna
- Source: National Institute for Environmental Studies (NIES), Tsukuba, Japan
- Age at study initiation: Neonatal daphnids (<24 h old) from 2–3-week-old mothers were obtained from continuous cultures
- Method of breeding: Daphnids were obtained from continuous cultures in 1 liter glass beakers at 21 ± 0.3 °C, in dechlorinated and conditioned tap
water (total hardness, ca. 100 mg l/L1 as CaCO3; pH 7.5 ± 0.1), 16 h light: 8 h dark photoperiod and a density of below 20 per beaker. The medium was renewed three times a weak and daphnids were fed daily with the green alga Selenastrum capricornutum NIES-35 (3.0–3.5 x 108 cells/L)

Test type:

static

Water media type:

freshwater

Limit test:

no

Total exposure duration:

48 h

Remarks on exposure duration:

no data

Post exposure observation period:

no data

Hardness:

ca. 100 mg l/L1 as CaCO3

Test temperature:

21 ± 0.3 °C

pH:

7.45 ± 0.05

Dissolved oxygen:

no data

Salinity:

no data

Conductivity:

no data

Nominal and measured concentrations:

Nominal concentrations: 0.05 - 0.5 mmol/L measured concentrations: no data

Details on test conditions:

Neonates (<24 h old) from 2–3-week-old mothers were placed in a 50 ml glass beaker containing 40 ml of a test solution. All experiments for exposure and controlswithout chemicals were made in four replicates and performed at 21 ± 0.3 °C under 16 h light: 8 h dark photoperiod.
Immobility was used as the endpoint for determining acute toxicity; the daphnids showing no movement within 15 s after gentle stirring were defined to be immobile. After 24 and 48 h, the number of immobile daphnids was recorded to determine the concentration able to achieve 50% immobilization and it was indicated as EC50.

Reference substance (positive control):

not specified

Duration:

24 h

Dose descriptor:

EC50

Effect conc.:

70 mg/L

Nominal / measured:

nominal

Conc. based on:

test mat.

Basis for effect:

mobility

Remarks on result:

other: 0.46 mmol/L (95% CL: 0.41-0.59 mmol/L)

Duration:

48 h

Dose descriptor:

EC50

Effect conc.:

41.1 mg/L

Nominal / measured:

nominal

Conc. based on:

test mat.

Basis for effect:

mobility

Remarks on result:

other: 0.27 mmol/L (95% CL: 0.23-0.31 mmol/L)

Reported statistics and error estimates:

Probit analysis (USEPA, 1993)

Validity criteria fulfilled:

not specified

Conclusions:

The short-term toxicity to Daphnia magna was determined in a study similar to OECD guideline and the EC50 after 48 hours was determined to be 41.1 mg/L.

Executive summary:

The short-term toxicity to Daphnia magna was determined in a study similar to OECD guideline. The EC50 after 48 hours was determined to be 41.1 mg/L.

Description of key information

Testing on aquatic invertebrates was considered not necessary as alternatives to animal testing were available and they demonstrated to be sufficient to fulfil the requirement of Annex VII 9.1.1 on Short-term toxicity testing on aquatic invertebrates. Therefore, the general rules for adaption 1.2, 1,3 and 1.5 of Annex XI of REACH regulation were applied. The results obtained from QSARs models indicated the absence of hazardous to the aquatic environment and the testing with the registered substance was considered not reasonable. Furthermore, read across data from a similar substance was used as supporting information.

The following data has been taken into account for the hazard assessment:

-48h LC50: 4081 mg/L (ECOSAR v1.11)

-48h LC50: 196.56 mg/L; EC50: 117.484 mg/L; (Danish QSAR Database)

-48h EC50: 41.1.5 mg/l (read across)

Key value for chemical safety assessment

Fresh water invertebrates

Fresh water invertebrates

Effect concentration:

196 mg/L

Marine water invertebrates

Marine water invertebrates

Effect concentration:

196 mg/L