p-menth-1-en-4-ol

Adsorption / desorption

Administrative data

Endpoint:

adsorption / desorption: screening

Type of information:

(Q)SAR

Adequacy of study:

other information

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

Data source

Reference

Reference 1

Reference Type:

other: EPIWIN calculation

Title:

Unnamed

Year:

2017

Reference 2

Reference Type:

other: Estimation Sofware

Title:

Estimation Programs Interface Suite for Microsoft Windows, v4.11

Author:

US EPA

Year:

2012

Bibliographic source:

United States Environmental Protection Agency, Washington, DC, USA; November 2012

Materials and methods

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

Study design

Test temperature:

25 °C

Batch equilibrium or other method

Computational methods:

- Other: log Kow used for estimation: 3.26 (reference, see section 4.7)

Results and discussion

Adsorption coefficient

Adsorption coefficient 1

Key result

Type:

log Koc

Value:

2.32 dimensionless

Temp.:

25 °C

Remarks on result:

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

Adsorption coefficient 2

Key result

Type:

Koc

Value:

207.4 L/kg

Temp.:

25 °C

Remarks on result:

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

Any other information on results incl. tables

KOCWIN Program (v2.00) Results:

 

SMILES: OC(CCC(=C1)C)(C1)C(C)C

CHEM: 3-Cyclohexen-1-ol, 4-methyl-1-(1-methylethyl)-

MOL FOR: C10H18O1

MOL WT: 154.25

 

Koc Estimate from Log Kow
Log Kow (User entered )	3.26
Non-Corrected Log Koc (0.55313 logKow + 0.9251)	2.7283
Fragment Correction(s)
1 Aliphatic Alcohol (-C-OH)	-0.4114
Corrected Log Koc	2.3169
Estimated Koc	207.4 L/kg

 

Applicant's summary and conclusion

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 (154.25 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 (3.26)
		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	MCI & Log Kow method
Substance:	p-menth-1-en-4-ol
CAS-#:	562-74-3
SMILES:	OC(CCC(=C1)C)(C1)C(C)C
Molecular weight (g/mol):	154.25
Log Kow (experimental data):	3.26	Reference:	SRC PysProp: GRIFFIN,S ET AL. (1999)
	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)
Aliphatic Alcohol (-C-OH)			-0.411443	21	1	1