Bis(4-hydroxy-N-methylanilinium) sulphate

Hydrolysis

Link to relevant study record(s)

Reference

Endpoint:

hydrolysis

Type of information:

(Q)SAR

Adequacy of study:

key study

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: refer principle below

Principles of method if other than guideline:

prediction was done by using OECD QSAR tool box v3.3

GLP compliance:

not specified

Specific details on test material used for the study:

- Name of test material: p-Methylaminophenol sulfate- IUPAC name: Bis(4-hydroxy-N-methylanilinium) sulphate- Molecular formula: C14H20N2O6S- Molecular weight: 344.386 g/mole- Smiles:CNc1ccc(cc1)O.CNc1ccc(cc1)O.OS(=O)(=O)O- Inchl: 1S/2C7H9NO.H2O4S/c2*1-8-6-2-4-7(9)5-3-6;1-5(2,3)4/h2*2-5,8-9H,1H3;(H2,1,2,3,4)- Substance type: Organic- Physical state: Solid crystalline (off white - white)

Radiolabelling:

not specified

Analytical monitoring:

not specified

Transformation products:

not measured

Key result

Temp.:

25 °C

DT50:

153.806 d

Type:

not specified

Remarks on result:

other: other details not available

Estimation method: Takes average value from the 5 nearest neighbours
Domain  logical expression:Result: In Domain

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

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Phenols (Acute toxicity) by US-EPA New Chemical Categories

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Strong binder, NH2 group AND Very strong binder, OH group by Estrogen Receptor Binding

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Strong binder, NH2 group OR Very strong binder, OH group by Estrogen Receptor Binding ONLY

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Phenols, Poly by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as No alert found by DNA binding by OECD

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as Michael addition OR Michael addition >> P450 Mediated Activation to Quinones and Quinone-type Chemicals OR Michael addition >> P450 Mediated Activation to Quinones and Quinone-type Chemicals >> Alkyl phenols OR Michael addition >> P450 Mediated Activation to Quinones and Quinone-type Chemicals >> Arenes OR Michael addition >> P450 Mediated Activation to Quinones and Quinone-type Chemicals >> Hydroquinones OR SN1 OR SN1 >> Nitrenium Ion formation OR SN1 >> Nitrenium Ion formation >> Aromatic azo OR SN1 >> Nitrenium Ion formation >> Primary aromatic amine OR SN1 >> Nitrenium Ion formation >> Secondary aromatic amine OR SN2 OR SN2 >> Direct Acting Epoxides and related OR SN2 >> Direct Acting Epoxides and related >> Epoxides OR SN2 >> SN2 at an sp3 Carbon atom OR SN2 >> SN2 at an sp3 Carbon atom >> Aliphatic halides by DNA binding by OECD

Domain logical expression index: "g"

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

Domain logical expression index: "h"

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

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as Aromatic Amine Type Compounds AND Phenol Type Compounds by Oncologic Primary Classification

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as Not classified by Oncologic Primary Classification

Domain logical expression index: "k"

Parametric boundary:The target chemical should have a value of Molecular weight which is >= 220 Da

Domain logical expression index: "l"

Parametric boundary:The target chemical should have a value of Molecular weight which is <= 663 Da

Validity criteria fulfilled:

not specified

Conclusions:

The half life of hydrolysis of test chemical Bis(4-hydroxy-N-methylanilinium) sulphate was estimated to be 153.80 days. Since half hife of hydrolysis for thsis chemical is more than 10 days this chemical is considered to be non hydrolysable.

Executive summary:

Half life of hydrolysis of test chemical Bis(4-hydroxy-N-methylanilinium) sulphate (CAS no. 55-55-0) is predicted using OECD QSAR tool box v3.3 using log Kow as primary descriptor. The half life of hydrolysis of test chemical Bis(4-hydroxy-N-methylanilinium) sulphate was estimated to be 153.80 days. Since half hife of hydrolysis for thsis chemical is more than 10 days this chemical is considered to be non hydrolysable.

Description of key information

Half life of hydrolysis of test chemical Bis(4-hydroxy-N-methylanilinium) sulphate (CAS no. 55-55-0) is predicted using OECD QSAR tool box v3.3 using log Kow as primary descriptor. The half life of hydrolysis of test chemical Bis(4-hydroxy-N-methylanilinium) sulphate was estimated to be 153.80 days. Since half hife of hydrolysis for thsis chemical is more than 10 days this chemical is considered to be non hydrolysable.

Key value for chemical safety assessment

Half-life for hydrolysis:

153 d

at the temperature of:

25 °C

Additional information

Predicted data for target compound Bis(4-hydroxy-N-methylanilinium) sulphate (CAS no. 55-55-0) and supporting weight of evidence study for its closest read across chemical with log Kow as primary descriptor were reviewed for the Hydrolysis endpoint which is summarized below.

Half life of hydrolysis of test chemical Bis(4-hydroxy-N-methylanilinium) sulphate (CAS no. 55-55-0) is predicted using OECD QSAR tool box v3.3 using log Kow as primary descriptor. The half life of hydrolysis of test chemical Bis(4-hydroxy-N-methylanilinium) sulphate was estimated to be 153.80 days. Since half hife of hydrolysis for this chemical is more than 10 days this chemical is considered to be non hydrolysable.

Similarly, in supporting weight of evidence study done from Hazardous Substance Data Bank,( HSDB, 2017) the half life of hydrolysis of read across chemical (2-hydroxy-4-(octyloxy)phenyl)(phenyl)methanone (CAS no. 1843-05-6) was determined by using OECD guideline 111. The half life of hydrolysis of read across chemical (2-hydroxy-4-(octyloxy)phenyl)(phenyl)methanone at pH 4, 7 and 9 determined was greater than 1 year and at 50 oC temperature . Since half life of hydrolysis at pH 4, 7 and 9 is greater than 10 days so it is concluded that read across chemical (2-hydroxy-4-(octyloxy)phenyl)(phenyl)methanone is not expected to undergo hydrolysis.

On the basis of results for target chemical Bis(4-hydroxy-N-methylanilinium) sulphate (CAS no. 55-55-0) (From OECD QSAR tool box v3.3) and for its read across chemicals (from HSDB, 2017) it is concluded that target chemical Bis(4-hydroxy-N-methylanilinium) sulphate is not expected to undergo hydrolysis.