Sodium 3-(2H-benzotriazol-2-yl)-5-sec-butyl-4-hydroxybenzenesulfonate

Adsorption / desorption

Link to relevant study record(s)

Reference

Endpoint:

adsorption / desorption, other

Remarks:

adsorption

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 adequate and reliable documentation / justification

Justification for type of information:

QMRF and QPRF are given under overall remarks and executive summary.

Principles of method if other than guideline:

KOCWIN (v2.00): estimation using estimated or experimentally derived log Kow

GLP compliance:

no

Type of method:

other: QSAR estimation: KOCWIN v2.00: Koc estimate from log Kow

Test temperature:

25 °C

Computational methods:

- Other: log Kow used for estimation: XXX (estimated by KOCWIN / experimental database of KOCWIN / experimental value, reference)

Key result

Type:

Koc

Value:

15.61 L/kg

Temp.:

25 °C

Remarks on result:

other: The substance is within the applicability domain of the model.

Key result

Type:

log Koc

Value:

1.19 L/kg

Temp.:

25 °C

Remarks on result:

other: The substance is within the applicability domain of the model.

Koc Estimate from Log Kow:

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

Log Kow (User entered  ) ......................... : -0.24

Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 0.7923

Fragment Correction(s):

1  Miscellaneous S(=O) group .......... : 0.1614

*  Multi-Nitrogen aromatic ............... : 0.0729

1  Aromatic Hydroxy (aromatic-OH) ....... : 0.1668

Corrected Log Koc .................................. : 1.1935

 

Estimated Koc: 15.61 L/kg  <===========

Validity criteria fulfilled:

not applicable

Executive summary:

QPRF: KOCWIN v2.00 (18 Nov. 2013)

 

1.	Substance	See “Test material identity”
2.	General information
2.1	Date of QPRF	See “Data Source (Reference)”
2.2	QPRF author and contact details	See “Data Source (Reference)”
3.	Prediction
3.1	Endpoint (OECD Principle 1)	Endpoint	Adsorption to solid phase of soils etc.
		Dependent variable	Organic carbon normalised adsorption coefficient (Koc)
3.2	Algorithm (OECD Principle 2)	Model or submodel name	KOCWIN
		Model version	v. 2.00
		Reference to QMRF	QMRF: Estimation of Soil Adsorption Coefficient using KOCWIN v2.00 (EPI Suite v4.11): Estimation using log Kow
		Predicted value (model result)	See “Results and discussion”
		Input for prediction	- Chemical structure via CAS number or SMILES - log Kow (for log Kow method; optional)
		Descriptor values	- Chemical structure - Correction factors
3.3	Applicability domain (OECD principle 3)	Domains:
		1) Molecular weight (range of test data set: 32.04 to 665.02 g/mol; On-Line KOCWIN User’s Guide, Ch. 6.2.4 Domain)	Substance within range (349.41 g/mol)
		2) log Kow (range of test data set: -2.11 to 8.12; On-Line KOCWIN User’s Guide, Appendices E & F)	Substance within range (-0.24)
		3) Correction factors: Number of instances of the identified correction factor does not exceed the maximum number as listed in Appendix D (On-Line KOCWIN User’s Guide)	fulfilled.
3.4	The uncertainty of the prediction (OECD principle 4)	Nonpolar compounds: n = 68; r^2=0.478, average dev. = 0.371 Polar compounds: n = 447, r²=0.855, std. dev. = 0.396, average dev. = 0.307
3.5	The chemical mechanisms according to the model underpinning the predicted result (OECD principle 5)	Adsorption is caused by temporary (reversible) or permanent bonding between the substance and a surface (e.g. due to van der Waals interactions, hydrogen bonding to hydroxyl groups, ionic interactions, covalent bonding, etc.). The organic carbon normalized adsorption coefficient (Koc) is the ratio of a substance concentration sorbed in the organic matter component of soil or sediment to that in the aqueous phase at equilibrium. Estimation using log Kow: The model is based on the high correlation of log Kow and the adsorption potential.

 

References

- US EPA (2012). On-Line KOCWIN User’s Guide.

- Meylan, W., P.H. Howard and R.S. Boethling. 1992. Molecular topology/fragment contribution method for predicting soil sorption coefficients. Environ. Sci. Technol. 26: 1560-1567.

 

 

Assessment of estimation domain (molecular weight, fragments, correction factors):

 

Model:	KOCWIN v2.00	Log Kow method
Substance:	Sodium 3-(2H-benzotriazol-2-yl)-5-sec-butyl-4-hydroxybenzenesulfonate
CAS-#:	92484-48-5
SMILES:	c32c(cccc3)nn(c1c(O)c(C(C)CC)cc(S(=O)(O)O)c1)n2
Molecular weight (g/mol):	349,41
Log Kow (experimental data):	-0,24	Reference:	EPISUITE - KOWWIN data base match
	Molecular weight (g/mol)				log Kow
	Minimum	Maximum	Average		Minimum	Maximum
Training set	32,04	665,02	224,4		-2,11	8,12
Validation set	73,14	504,12	277,8		-5,98	8,68
Assessment of molecular weight	Molecular weight within range of training and validation set.
Assessment of log Kow (only relevant for log Kow method)	Log Kow within range of training and validation set.
Appendix D. MCI & Log Kow Correction Factors for 447 Compound Training Set
Correction Factor Descriptor	Coefficient for Molecular Connectivity Index (MCI) Regression Methodology		Coefficient for log Kow Regression Methodology	Occurrence		No. of instances of each bond found for the current substance
	(new model)	Remark		(number of compounds	(max per structure)
Miscellaneous S(=O) group	-1,298009	(a)	0,161446	11	1	1
Multi-Nitrogen aromatic	-1,204448		0,072898	10	1	1
Aromatic Hydroxy (aromatic-OH)	-0,09661		0,166847	27	1	1

 

Description of key information

The substance exhibit no adsorption potential.

Key value for chemical safety assessment

Koc at 20 °C:

15.61

Additional information

[LogKoc: 1.19]