N-(2-phenoxyphenyl)methanesulphonamide

Short-term toxicity to aquatic invertebrates

Link to relevant study record(s)

Reference

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 limited documentation / justification

Justification for type of information:

The supporting QMRF report has been attached

Qualifier:

according to guideline

Guideline:

other: as mentioned below

Principles of method if other than guideline:

Prediction is done using QSAR Toolbox version 3.3 with log kow as the primary discriptors.

GLP compliance:

not specified

Specific details on test material used for the study:

- Name of test material (as cited in study report): N-(2-phenoxyphenyl)methanesulfonamide
- Molecular formula: C13H13NO3S
- Molecular weight: 263.316 g/mol
- Smiles notation: S(Nc1c(Oc2ccccc2)cccc1)(=O)(=O)C
- InChI: 1S/C13H13NO3S/c1-18(15,16)14-12-9-5-6-10-13(12)17-11-7-3-2-4-8-11/h2-10,14H,1H3
- Substance type: Organic
- Physical state: Solid

Test organisms (species):

Daphnia magna

Test type:

static

Water media type:

freshwater

Total exposure duration:

48 h

Test temperature:

20°C

pH:

7.7-8.8

Dissolved oxygen:

8.8 - 9.0 mgO2/L

Duration:

48 h

Dose descriptor:

EC50

Effect conc.:

21.34 mg/L

Nominal / measured:

estimated

Conc. based on:

test mat.

Basis for effect:

other: Intoxication

The prediction was based on dataset comprised from the following descriptors: EC50
Estimation method: Takes average value from the 5 nearest neighbours
Domain  logical expression:Result: In Domain

(((((((("a" or "b" or "c" or "d" or "e" or "f" )  and "g" )  and "h" )  and "i" )  and ("j" and ( not "k") )  )  and "l" )  and ("m" and ( not "n") )  )  and ("o" and "p" )  )

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Aryl AND Ether AND Sulfonamide by Organic Functional groups

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Aryl AND Ether AND Overlapping groups AND Sulfonamide by Organic Functional groups (nested)

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Aliphatic Carbon [CH] AND Aliphatic Carbon [-CH2-] AND Aliphatic Carbon [-CH3] AND Aliphatic Nitrogen, one aromatic attach [-N] AND Aliphatic Oxygen, two aromatic attach [-O-] AND Aromatic Carbon [C] AND Miscellaneous sulfide (=S) or oxide (=O) AND Olefinic carbon [=CH- or =C<] AND Oxygen, two olefinic attach [-O-] AND Suflur {v+4} or {v+6} AND Sulfamide, aliphatic attach [-SO2-N] AND Sulfonyl amide, aliphatic attach [-S(=O)N-] AND Sulfur, nitrogen attach [-S-] by Organic functional groups (US EPA)

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Aliphatic Carbon [CH] AND Aliphatic Carbon [-CH2-] AND Aliphatic Carbon [-CH3] AND Aliphatic Nitrogen, one aromatic attach [-N] AND Aliphatic Oxygen, two aromatic attach [-O-] AND Aromatic Carbon [C] AND Miscellaneous sulfide (=S) or oxide (=O) AND Olefinic carbon [=CH- or =C<] AND Oxygen, two olefinic attach [-O-] AND Suflur {v+4} or {v+6} AND Sulfamide, aliphatic attach [-SO2-N] AND Sulfonyl amide, aliphatic attach [-S(=O)N-] AND Sulfur, nitrogen attach [-S-] by Organic functional groups (US EPA)

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Aliphatic Carbon [CH] OR Aliphatic Carbon [-CH2-] OR Aliphatic Carbon [-CH3] OR Aliphatic Nitrogen, one aromatic attach [-N] OR Aliphatic Oxygen, two aromatic attach [-O-] OR Aromatic Carbon [C] OR Miscellaneous sulfide (=S) or oxide (=O) OR Olefinic carbon [=CH- or =C<] OR Oxygen, two olefinic attach [-O-] OR Suflur {v+4} or {v+6} OR Sulfamide, aliphatic attach [-SO2-N] OR Sulfonyl amide, aliphatic attach [-S(=O)N-] OR Sulfur, nitrogen attach [-S-] by Organic functional groups (US EPA) ONLY

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as Aromatic compound OR Diarylether OR Ether OR Sulfonic acid derivative by Organic functional groups, Norbert Haider (checkmol) ONLY

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as Class 5 (Not possible to classify according to these rules) by Acute aquatic toxicity classification by Verhaar (Modified) ONLY

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Reactive unspecified by Acute aquatic toxicity MOA by OASIS ONLY

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as Bioavailable by Lipinski Rule Oasis ONLY

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as Non-Metals by Groups of elements

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as Alkali Earth OR Halogens OR Metalloids OR Transition Metals by Groups of elements

Domain logical expression index: "l"

Referential boundary: The target chemical should be classified as Aromatic compound AND Diarylether AND Ether AND Sulfonic acid derivative by Organic functional groups, Norbert Haider (checkmol) ONLY

Domain logical expression index: "m"

Referential boundary: The target chemical should be classified as Inclusion rules not met by Skin irritation/corrosion Inclusion rules by BfR

Domain logical expression index: "n"

Referential boundary: The target chemical should be classified as Ketones by Skin irritation/corrosion Inclusion rules by BfR

Domain logical expression index: "o"

Parametric boundary:The target chemical should have a value of log Kow which is >= 0.957

Domain logical expression index: "p"

Parametric boundary:The target chemical should have a value of log Kow which is <= 3.77

Validity criteria fulfilled:

not specified

Conclusions:

EC50 value was estimated to be 21.34 mg/l for Daphnia magna for 48 hrs duration. Based on the value,N-(2-phenoxyphenyl)methanesulfonamide(CAS: 51765-51-6)was considered to be toxic to aquatic invertebrates and can be considered as classified in aquatic chronic 3 category as per the CLP regulations.

Executive summary:

Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the five closest read across substances, the short term toxicity on aquatic invertebrates was predicted forN-(2-phenoxyphenyl)methanesulfonamide(CAS: 51765-51-6). EC50 value was estimated to be 21.34 mg/l for Daphnia magna for 48 hrs duration. Based on the value,N-(2-phenoxyphenyl)methanesulfonamide(CAS: 51765-51-6)was considered to be toxic to aquatic invertebrates and can be considered as classified in aquatic chronic 3 category as per the CLP regulations.

Description of key information

Short term toxicity to aquatic invertebrates

Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the five closest read across substances, the short term toxicity on aquatic invertebrates was predicted forN-(2-phenoxyphenyl)methanesulphonamide(CAS: 51765-51-6). EC50 value was estimated to be 21.34 mg/l for Daphnia magna for 48 hrs duration.

Key value for chemical safety assessment

Fresh water invertebrates

Fresh water invertebrates

Effect concentration:

21.34 mg/L

Additional information

Short term toxicity to aquatic invertebrates for N-(2-phenoxyphenyl) methanesulphonamide(CAS: 51765-51-6) was summarised with two predicted data for target and two experimental studies of two read across substances:

Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the five closest read across substances, the short term toxicity on aquatic invertebrates was predicted forN-(2-phenoxyphenyl)methanesulphonamide(CAS: 51765-51-6). EC50 value was estimated to be 21.34 mg/l for Daphnia magna for 48 hrs duration.

Another prediction based on the QSAR using the EPI Suite ECOSAR version 1.10, the 48 hours EC50 was estimated to be 55.191 mg/l on Daphnia Magna for substance N-(2-phenoxyphenyl) methanesulphonamide with immobilization effects. Thus based on this value it can be concluded that the substance can be classified as aquatic chronic 3 as per the criteria of CLP regulation.

Study was performed in read across Ametryn (834-12-8) by Z. Clementeet al. (Journal of Nanoscience and Nanotechnology Vol. 13, 1–7, 2013) for 48 hrs on the concentration range from 30.71–49.66 mg/l. The test solutions were prepared using dechlorinated water (pH 7.5, conductivity 106µS/cm, and hardness 50 ppm of CaCO3) that had been previously aerated for at least 24 h. Test was conducted at 20±2ᵒC, under constant illumination, and daphnia were not fed during the test. Mobility was counted after 24 and 48 h of exposure. The results were analyzed using the StatGraphics Centurion IV program. On the basis of observation the EC 50 value for 48 hrs of Ametryn (834-12-8) for short term toxicity to aquatic invertebrates was determined to be 38.86 mg/l. 

Study on another read across desmetryn (1014-69-3) from ecotox database, 2017 was performed in Daphnia magna for 24 hrs at concentration range from 90.5-125 mg/l. The test was performed in static fresh water system using < 24 hrs daphnia magna. After 24 hrs, the EC 50 value for desmetryn (1014-69-3) was determined to be 26 mg/l. Based on the value, the chemical was considered to be toxic to aquatic invertebrates and can be considered to be classified in chronic category 3 as per the CLP regulations.

Based on the above predicted data and studies of read across chemicals it can be considered that all the above studies supported the target classification. Based on the results it was considered that all weight of evidences supported the classifications andN-(2-phenoxyphenyl)methanesulfonamide(CAS: 51765-51-6)was hazardous to aquatic invertebrates andcan be considered to be classified in chronic category 3 as per the CLP regulations.