Sodium N-methyltaurinate

Adsorption / desorption

Link to relevant study record(s)

Reference

Endpoint:

adsorption / desorption: screening

Type of information:

(Q)SAR

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

accepted calculation method

Justification for type of information:

The adsorption is estimated from the Molecular Connectivity Index (MCI) and from the log Kow via KOCWIN v2.00, respectively, using EPI Suite.

Principles of method if other than guideline:

The adsorption is estimated on one hand from the Molecular Connectivity Index (MCI) and on the other hand from the log Kow using KOCWIN v2.00

GLP compliance:

no

Specific details on test material used for the study:

Calculation is based on the structure of N-methyltaurinate
- Name of test material (as cited in study report): Ethanesulfonic acid, 2- (methylamino)-, monosodium salt

Type:

log Koc

Value:

0.03

Remarks on result:

other: Estimated by Molecular Connectivity Index

Type:

log Koc

Value:

-1.906

Remarks on result:

other: Estimated by log Kow

Koc Estimate from MCI:
First Order Molecular Connectivity Index		3.561
Non-Corrected Log Koc (0.5213 MCI + 0.60)		2.4560
Fragment Correction(s)
2	Nitrogen to Carbon (aliphatic) (-N-C)	-0.4255
1	Sulfonic acid (-S(=O)-OH)	-2.0000
Corrected Log Koc		0.0305
Estimated Koc		1.073 L/kg
Koc Estimate from Log Kow:
Log Kow (Kowwin estimate)		-5.04
Non-Corrected Log Koc (0.55313 logKow + 0.9251)		-1.8627
Fragment Correction(s):
2	Nitrogen to Carbon (aliphatic) (-N-C)	-0.0436
1	Sulfonic acid (-S(=O)-OH)	0.0000
Corrected Log Koc		1.9062
Estimated Koc		0.01241

Note: The Koc of this structure may be sensitive to pH! The estimated Koc represents a best-fit to the majority of experimental values, however, the Koc may vary significantly with pH.

Validity criteria fulfilled:

not applicable

Conclusions:

The estimation by calculation shows that the adsorption is low. Log Koc is -1.9062, estimated by the log Kow and 0.0305, estimated by the Molecular Connectivity Index.

Executive summary:

The given Koc / log Koc estimations for sodium N-methyltaurinate were calculated by EPI Suit, KOCWIN. The log Koc estimated from the Molecular Connectivity Index is 0.0305 and the Koc is 1.073 L/kg. The log Koc estimated from log Kow is -1.9062. The respective estimated Koc is 0.01241 L/kg. The estimations of the Koc vary by two magnitudes. Although, the highest Koc is 1.073 (log Koc 0.0305), reflecting that the partitioning in water almost equals the partitioning in organic carbon. Therefore, the adsorption is considered to be low. Nevertheless, the EPA recommends that EPI Suite is a screening-level tool and should not be used if acceptable measured values are available.

Description of key information

The Koc, estimated by KOCWIN, varies from 0.01241 to 1.073 L/kg (log Koc from -1.9062 to 0.0305).

Key value for chemical safety assessment

Koc at 20 °C:

1.073

Additional information

The given Koc / log Koc estimations for sodium N-methyltaurinate were calculated by EPI Suite, KOCWIN. The log Koc estimated from the Molecular Connectivity Index is 0.0305 and the Koc is 1.073 L/kg. The log Koc estimated from log Kow is -1.9062. The respective estimated Koc value is 0.01241 L/kg. The estimations of the Koc vary by two magnitudes. Although, the highest Koc is 1.073 (log Koc 0.0305), reflecting that the partitioning in water almost equals the partitioning in organic carbon. Therefore, adsorption is considered to be low. Nevertheless, the EPA recommends that EPI Suite is a screening-level tool and should not be used if acceptable measured values are available.