Method and system for determining surfactant molecules related to the solubility of a composition in an aqueous environment

Abstract

Method (100) for determining surfactant molecules related to the solubility of a composition in an aqueous environment, - a step (105) of inputting at least one digital identifier of a physical fragrance component, wherein the resulting input represents a composition of the represented physical fragrance components, step (105); - a step (110) of selecting at least one digital identifier of a physical surfactant molecule; - a step (115) of calculating a value representing the total solubility of the corresponding physical fragrance component in an aqueous environment, wherein the aqueous environment, at least one of the selected physical surfactants, and the composition define a mixture, step (115); - a step (120) of calculating a value representing the hydrophilic-lipophilic difference of the mixture; - a step (125) of determining a value representing the solubility of the composition in an aqueous environment; - a step (130) of providing at least one determined solubility of the composition; and includes.

Description

Technical Field

[0001] The present invention relates to a surfactant molecule determination method for the solubility of a composition in an aqueous environment and a surfactant molecule determination system for the solubility of a composition in an aqueous environment. The present invention is particularly applicable to the fields of flavor and fragrance design, consumer fragrances, consumer products for home care, body care, personal care, cosmetics and oral care.

[0002] Background of the Invention Traditionally, fragrances (or compositions) are created and used in relation to a particular application chassis (or base). If a fragrance presents solubility problems, it is necessary to remake the fragrance until a soluble fragrance is found. This process is often done on a trial-and-error basis using common formulation knowledge and techniques used in the field.

[0003] For example, it is generally known that adding a solubilizer to a fragrance can improve solubility in a surfactant base. Fragrances can also be diluted with solvents commonly used in fragrance production. Nevertheless, the process is cumbersome and time-consuming. Furthermore, the addition of functional ingredients reduces the concentration of the fragrance in the end use, and as a result, the olfactory impact of that fragrance is reduced. In addition, large amounts of solubilizers have the disadvantage of reducing the sensory impact of the fragrance after dilution in aqueous surfactant-based applications for personal care and home care. Therefore, a technique that can rationalize and optimize the use of functional ingredients so that only the strictly necessary concentrations are added improves the olfactory performance of the fragrance.

[0004] In the past, very basic descriptors, such as the logarithm of the n-octanol-water partition coefficient (logP O / W ), have been used to predict fragrance solubility. Such descriptors have been found to be insufficient.

[0005] Other methods are disclosed in the publication “How to Use the Normalized Hydrophilic-Lipophilic Deviation (HLDN) Concept for the Formulation of Equilibrated and Emulsified Surfactant-Oil-Water Systems for Cosmetics and Pharmaceutical Products” by Jean-Louis Salager et al., published in Cosmetics 2020, 7, 57.

[0006] Such methods are limited to the hydrophilic-lipophilic deviation (HLD) model that describes the stability of oil-water-surfactant mixtures, i.e., microemulsions and emulsions.

[0007] However, the HLD model only enables the prediction of the tendency of how much oil / water can be solubilized in the microemulsion as a function of the formulation parameters. Furthermore, the HLD model functions accurately only when both oil and water are present in large quantities, and most importantly, in approximately equal amounts. When one of the two phases is present in excess, for example, in the case of fragrance consumer products where only 95 - 98% water and 0.5 - 1% oil can be present within typical application conditions, the prediction or approximation of fragrance oil solubilization is much less accurate or impossible.

[0008] Therefore, there is no satisfactory system that enables the automatic determination of the solubilization capacity of fragrance compositions on an application basis.

[0009] Summary of the Invention

[0010] The present invention intends to improve all or part of these drawbacks.

[0011] For this purpose, according to a first aspect, the present invention is a method for determining surfactant molecules regarding the solubility of a composition in an aqueous environment, comprising - On a computer interface, a step of inputting at least one digital identifier of a physical fragrance ingredient, wherein the digital identifier of the physical fragrance ingredient represents a physical fragrance ingredient, and the resulting input represents a composition of the represented physical fragrance ingredient; - On a computer interface, a step of selecting at least one digital identifier of a physical surfactant molecule, wherein the digital identifier of the surfactant molecule represents a physical surfactant molecule; - By a computing system, for at least one input digital identifier of a physical fragrance ingredient, calculating a value representing the total solubility of the corresponding physical fragrance ingredient in an aqueous environment containing micelles of at least one selected physical surfactant molecule corresponding to the at least one selected digital identifier of a physical surfactant molecule, wherein the aqueous environment, the at least one selected physical surfactant, and the composition define a mixture; - By a computing system, calculating a value representing the hydrophilic-lipophilic difference of the mixture with respect to at least one input digital identifier of a physical fragrance ingredient in the composition and at least one selected digital identifier of a physical surfactant molecule in the mixture; - By a computing system, for at least one input digital identifier of a physical fragrance ingredient, determining a value representing the solubility of the composition in the aqueous environment as a function of the calculated total solubility and the calculated hydrophilic-lipophilic difference; - On a computer interface, providing at least one determined solubility of the composition; A surfactant molecule determination method including the above steps is provided.

[0012] Such an offering enables prediction of the performance of fragrance ingredients in an aqueous environment for a determined application base. Such an offering further enables prediction of the performance of a fragrance composition in an aqueous environment for a determined application base. Such an offering further enables an increase in throughput in fragrance composition solubility screening. Such an offering enables prediction of the solubility limit in a particular fragrance composition. Further, such an offering enables dynamic formulation of fragrance compositions, giving the user the ability to optimize the performance of those fragrance compositions.

[0013] In certain embodiments, the method object of the present invention further includes, with respect to a mixture, a step of calculating, by a computing system, a value representing the maximum stability temperature, wherein the temperature is used during a step of determining a value representing the composition solubility in an aqueous environment containing micelles of at least one selected surfactant molecule.

[0014] Such embodiments enable accurate prediction of the maximum stability temperature, above which the composition does not result in an accurate performance level.

[0015] In certain embodiments, the maximum stability temperature is calculated using the following formula,

Equation

[0016] In certain embodiments, the total solubility of the fragrance ingredient is calculated using the following formula,

Equation

[0017] In certain embodiments, the hydrophilic-lipophilic difference for the flavor component is calculated using the following formula: HLD = ln(S) - k·EACN - f(A) + Cc - t·(ΔT) In the formula, S is the concentration of electrolyte in the mixture, EACN is the equivalent alkane carbon number of the fragrance component, A is the concentration of alcohol in the mixture, ΔT is the temperature difference relative to the reference temperature of the mixture, Cc is the characteristic curvature of the surfactant molecule, k, f, t are constants.

[0018] In certain embodiments, the method objective of the present invention further includes a step of determining, by a computing system, an adjusted amount of at least one input physical fragrance component represented by at least one input physical fragrance component digital identifier as a function of the determined composition solubility in an aqueous environment to reach a target hydrophilic-lipophilic difference, and the providing step is configured to provide the determined adjusted concentration.

[0019] Such embodiments enable dynamic adjustment of the composition by reducing the amount of fragrance components that adversely affect the dissolution performance of the composition.

[0020] In certain embodiments, the method object of the present invention further includes a step of determining, by a computing system, at least one additional physical solubilizer digital identifier representing a physical solubilizer to be input into the composition, as a function of the determined solubility of the composition in an aqueous environment to reach a target hydrophilic-lipophilic difference, and the providing step is configured to provide the determined additional solubilizer digital identifier.

[0021] Such embodiments enable dynamic adjustment of the composition by adding molecules that have a positive effect on the dissolution performance of the composition.

[0022] In certain embodiments, the method object of the present invention further includes a step of determining, by a computing system, at least one additional physical solvent digital identifier representing a physical solvent to be input into the composition, as a function of the determined solubility of the composition in an aqueous environment to reach a target hydrophilic-lipophilic difference, and the providing step is configured to provide the determined additional solvent digital identifier.

[0023] Such embodiments enable dynamic adjustment of the composition by adding molecules that have a positive effect on the dissolution performance of the composition.

[0024] In certain embodiments, the method object of the present invention further includes a step of determining, by a computing system, at least one physical fragrance component digital identifier to be removed, as a function of the determined solubility of the composition in an aqueous environment to reach a target hydrophilic-lipophilic difference, and the providing step is configured to provide the determined corresponding physical fragrance component digital identifier.

[0025] Such embodiments enable dynamic adjustment of the composition by removing fragrance components that adversely affect the dissolution performance of the composition.

[0026] In certain embodiments, the method objectives of the present invention are - comparing, by a computing system, the determined composition solubility in the aqueous environment with at least one threshold value; and - determining, by a computing system, at least one physical cause digital identifier regarding the result of the comparing step; and further comprising The providing step is configured to provide each of the physical cause digital identifiers.

[0027] Such embodiments make it possible to provide the fragrance designer with the reasons for the performance deficiencies of the composition in order to avoid empirical trial-and-error approaches.

[0028] In certain embodiments, the method objectives of the present invention further include the step of assembling the composition.

[0029] Such embodiments enable the realization of digitalized compositions.

[0030] In certain embodiments, the method objectives of the present invention are - associating a physical fragrance component digital identifier with at least one physical fragrance component parameter value, and - associating a physical surfactant molecule digital identifier with at least one physical surfactant molecule parameter value further comprising the step of constructing at least one database, At least one of the physical fragrance component parameter values and at least one of the physical surfactant molecule parameter values are used during the calculating step and / or the computing step.

[0031] According to a second aspect, the present invention is a surfactant molecule determination system for the solubility of a composition in an aqueous environment, comprising: - means for inputting at least one digital identifier of a physical fragrance component on a computer interface, wherein the digital identifier of the physical fragrance component represents a physical fragrance component, and the resulting input represents a composition of the physical fragrance component represented; - means for selecting at least one digital identifier of a physical surfactant molecule on a computer interface, wherein the digital identifier of the surfactant molecule represents a physical surfactant molecule; - means for calculating, by a computing system, a value representing the total solubility of a corresponding physical fragrance component in an aqueous environment containing micelles of at least one physical surfactant molecule corresponding to at least one selected digital identifier of a physical surfactant molecule with respect to at least one input digital identifier of a physical fragrance component, wherein the aqueous environment, at least one selected physical surfactant, and the composition define a mixture; - means for calculating, by a computing system, a value representing the hydrophilic-lipophilic difference of the mixture with respect to at least one input digital identifier of a physical fragrance component in the composition and at least one selected digital identifier of a physical surfactant molecule in the mixture; - means for determining, by a computing system, a value representing the solubility of the composition in an aqueous environment with respect to at least one input digital identifier of a physical fragrance component as a function of the calculated total solubility and the calculated hydrophilic-lipophilic difference; - means for providing at least one determined solubility of the composition on a computer interface; and aims at a surfactant molecule determination system comprising the above.

[0032] The system object of the present invention provides the same advantages as the method object of the present invention.

[0033] Other advantages, objects, and specific features of the present invention will become apparent from the following non-exhaustive description of at least one specific method or system that is the object of the present invention, in connection with the accompanying drawings.

Brief Description of the Drawings

[0034]

Figure 1

Figure 2

Figure 3

Figure 4

Figure 5

Figure 6

Figure 7

[0035] Detailed Description of the Invention This description is not exhaustive because each feature of one embodiment can be advantageously combined with any other feature of any other embodiment.

[0036] Various concepts of the present invention can be embodied as one or more methods, and examples thereof are provided. The operations performed as part of a method may be ordered in any suitable manner. Thus, although shown as consecutive operations in the exemplary embodiments, embodiments can be constructed in which the operations are performed in a different order than shown, including performing some operations simultaneously.

[0037] As used in this specification and the claims, the phrase "and / or" is to be understood to mean "any or both" of the elements so joined, i.e., elements that may be present conjunctively in some cases and disjunctively in other cases. Multiple elements listed in "and / or" are to be construed likewise, i.e., as "one or more" of the elements so joined. Other elements may optionally be present, whether or not specifically identified in relation to a particular element specifically identified by the "and / or" clause. Thus, by way of non-limiting example, a reference to "A and / or B", when used in combination with open-ended language such as "comprising", may refer, in one embodiment, to only A (optionally including elements other than B), in another embodiment, to only B (optionally including elements other than A), and in yet another embodiment, to both A and B (optionally including other elements), and so on.

[0038] As used in this specification and the claims, "or" is to be understood to be inclusive.

[0039] As used in this specification and the claims, the phrase "at least one" in relation to a list of one or more elements means at least one element selected from any one or more of the elements in the list of elements, but does not necessarily include at least one of every element specifically listed in the list of elements, and is understood not to exclude any combination of elements in the list of elements. This definition also allows for the optional presence of elements other than those specifically identified in the list of elements referred to by the phrase "at least one", whether or not related to specifically identified elements. Thus, by way of non-limiting example, "at least one of A and B" (or equivalently, "at least one of A or B", or equivalently, "at least one of A and / or B") can, in one embodiment, refer to at least one A, optionally including two or more, where B is absent (and optionally including elements other than B), in another embodiment, can refer to at least one B, optionally including two or more, where A is absent (and optionally including elements other than A), and in yet another embodiment, can refer to at least one A, optionally including two or more, and at least one B, optionally including two or more (and optionally including other elements), and so on.

[0040] In the claims and in the above specification, all transitional phrases such as "comprising", "including", "carrying", "having", "containing", "involving", "holding", "composed of", etc. are to be understood to be open-ended, i.e., to mean including but not limited to. Only the transitional phrases "consisting of" and "consisting essentially of" are to be considered limiting or semi-limiting transitional phrases, respectively.

[0041] It should be noted that at this point the drawings are not to scale.

[0042] As used herein, the term "fragrance ingredient" herein means a compound used in a fragrance preparation or composition to impart a hedonic effect, i.e., for the primary purpose of imparting or modulating an odor. In other words, since such ingredients are considered to be odoriferous, one of ordinary skill in the art must recognize that they can not only have an odor, but also impart or modify the odor of a composition in a positive or pleasant manner. A fragrance ingredient may impart additional benefits beyond modifying or imparting an odor, such as persistence, blooming, malodor control, antibacterial effects, antiviral effects, microbial stability or pest control.

[0043] The nature and type of fragrance co-ingredients present in the base are not guaranteed to be described in more detail herein and are not exhaustive in any case, and one of ordinary skill in the art can select them based on their general knowledge according to the intended use or uses and the desired sensory stimulation effects. Generally speaking, these fragrance ingredients belong to various chemical classifications such as alcohols, lactones, aldehydes, ketones, esters, ethers, acetates, nitriles, terpenoids, nitrogen or sulfur heterocyclic compounds and essential oils, and the fragrance ingredients can be of natural or synthetic origin. Fragrance ingredients are in any case listed in references such as S. Arctander, Perfume and Flavor Chemicals, 1969, Montclair, New Jersey, USA, or its more recent versions, or other works of a similar nature, as well as in the extensive patent literature in the field of fragrance manufacture.

[0044] The term "composition" or formulation refers to a liquid, solid and / or gaseous aggregate of at least one fragrance ingredient.

[0045] As used herein, "fragrance" refers to the olfactory perception resulting from the sum of activation, enhancement, and inhibition (if any) of odorant receptors by at least one fragrance ingredient. Thus, by way of example, and not intending to limit the scope of the present disclosure in any way, a "fragrance" results from the olfactory perception resulting from the sum of a first fragrance ingredient that activates an OR associated with the coconut note, a second fragrance ingredient that activates an OR associated with the celery note, and a third fragrance ingredient that inhibits an OR associated with the hay note.

[0046] As used herein, the term "means for inputting" is, for example, a keyboard, a mouse, and / or a touch screen adapted to interact with a computing system to collect user input. In a variant form, the means for inputting is essentially logical, such as a network port of a computing system configured to receive electronically transmitted input commands. Such input means may be associated with a GUI (Graphic User Interface) or API (Application Programming Interface) presented to the user. In other variants, the means for inputting may be a sensor configured to measure specific physical parameters related to the intended use case.

[0047] As used herein, the term "computing system" or "computer system" refers to any electronic computing device that can receive numerical input and provide numerical output by any type of interface, digital and / or analog, whether integrated or distributed. Typically, a computing system designates either a computer that executes software with access to data storage, or a client-server architecture where data and / or calculations are executed on the server side while the client side functions as an interface.

[0048] As used herein, the term "digital identifier" refers to any computerized display identifier, such as those used in a computer database, that represents a physical object, such as a physical fragrance ingredient. The digital display identifier may refer to the name, chemical structure, or label representing an internal standard of a physical fragrance ingredient. Such a display is one-to-one, meaning that one physical fragrance ingredient corresponds to one digital display identifier of a physical fragrance ingredient, and vice versa.

[0049] As used herein, the terms "embodied", "physical", or "actual" are intended to mean existing outside of the digital environment of the present invention. "Embodied" may, for example, mean being readily found in nature or being synthesized in a laboratory or chemical plant. In any case, the embodied composition presents a tangible reality. The terms "formulated" or "formulation" refer to the act of materializing a composition, whether by extraction and assembly of ingredients or by synthesis and assembly of ingredients.

[0050] In certain embodiments, the present invention can be considered a predictive model that can be used to assist in more rapid screening of fragrance solubility and can provide guidance for reformulation. Such a model is an overall model that takes into account both surfactant bases and fragrances. It can include important formulation variables such as fragrance composition and concentration, surfactant concentration and type, and the effects of functional additives such as solvents and solubilizers.

[0051] It should be noted that in aqueous surfactant systems, surfactant molecules are typically organized in the form of micelles above the critical micelle concentration. Fragrance ingredients can be solubilized in the hydrophobic interior of the micelles to obtain a clear liquid phase without phase separation. Nevertheless, the amount of composition that can be solubilized by the micelles is limited and depends on the concentration of micellized surfactant molecules. As a result, when the added amount of the fragrance composition exceeds the solubilization capacity, phase separation occurs, resulting in instability and turbidity, which is undesirable in consumer products.

[0052] As used herein, "mixture" refers to a combination of at least a fragrance composition, a surfactant, and water. Optionally, the mixture can be further extended to also refer to, in some cases, electrolytes, solvents, alcohols, solubilizers, and other additives such as colorants, preservatives, antibacterial agents, opacifiers, skin softeners, moisturizers, antioxidants, free radical scavengers, POV repair agents, coolants, vitamins, insect repellents, fixatives, cosmetic beneficial agents, chelating agents, functional polymers, and pH adjusters.

[0053] Figure 1 shows a specific series of steps of the method 100 of the present invention. The surfactant molecule determination method 100 regarding the solubility of this composition in an aqueous environment is - Step 105 of inputting at least one digital identifier of a physical fragrance component on a computer interface, wherein the digital identifier of the physical fragrance component represents a physical fragrance component, and the resulting input represents a composition of the physical fragrance components represented; - Step 110 of selecting at least one digital identifier of a physical surfactant molecule on a computer interface, wherein the digital identifier of the surfactant molecule represents a physical surfactant molecule; - Step 115 of calculating, by a computing system, a value representing the total solubility of the corresponding physical fragrance component in an aqueous environment containing micelles of at least one physical surfactant molecule corresponding to at least one selected digital identifier of a physical surfactant molecule with respect to at least one input digital identifier of a physical fragrance component, wherein the aqueous environment, at least one of the selected physical surfactants, and the composition define a mixture; - Step 120 of calculating, by a computing system, a value representing the hydrophilic-lipophilic difference of the mixture with respect to at least one input digital identifier of a physical fragrance component in the composition and at least one selected digital identifier of a physical surfactant molecule in the mixture; - A step 125 of determining, by a computing system, a value representing the solubility of a composition in an aqueous environment as a function of a calculated total solubility and a calculated hydrophilic-lipophilic difference for at least one input physical fragrance ingredient digital identifier; - A step 130 of providing, on a computer interface, at least one determined composition solubility; including.

[0054] The step 105 of inputting is performed by using any input means associated with a computing system, such as shown in FIG. 7 for example. For example, during this step 105 of inputting, the user can select at least one physical fragrance ingredient digital identifier from a list of physical fragrance ingredient digital identifiers on the GUI. Such identifiers may be, for example, the name of a fragrance material, or a code or standard representing such a fragrance material.

[0055] In a more advanced embodiment, the step 105 of inputting includes a step of defining operating parameters of the input physical fragrance ingredient digital identifier. Such operating parameters correspond, for example, to the amount of the input fragrance ingredient (from an absolute or relative perspective).

[0056] In a more advanced embodiment, the step 105 of inputting includes a step of inputting an additional digital identifier representing an embodied solvent or solubilizer into the composition.

[0057] This step 105 of inputting may be performed in one or more sub-steps that are independently performed during the execution of the method 100 of the present invention.

[0058] At the end of this step 105 of inputting, an initial composition is obtained, and the composition or formulation represents the actual composition or formulation to be embodied.

[0059] The selecting step 110 is performed by using any input means related to a computing system as shown in, for example, FIG. 7. For example, during this step 110 of selecting, the user can select at least one surfactant molecule digital identifier from a list of surfactant molecule digital identifiers on the GUI. Such an identifier can be, for example, the name of the surfactant molecule, or a code or criterion representing such a surfactant molecule.

[0060] In a more advanced embodiment, the selecting step 110 includes a step of defining operating parameters of the input surfactant molecule digital identifier. Such operating parameters correspond to, for example, the amount of the input surfactant molecule (from an absolute or relative perspective).

[0061] The calculating step 115 is performed by a computer program executed by a computing system as shown in, for example, FIG. 7. There are different applicable formulas and methods for calculating the total solubility of the fragrance components represented by the digital identifier.

[0062] In one such method, the following formula is used:

Number

Number

[0063] When the maximum solubility is calculated, it is possible to determine the insoluble part of the fragrance component using the following formula: [Number] wherein, [Number] represents the concentration of the insoluble fraction of the fragrance component, c F represents the concentration of the fragrance component in the mixture, [Number] represents the total solubility of the fragrance component in the mixture.

[0064] Such a formula enables the calculation of the total insoluble fraction obtained, for example, by the following formula. [Number]

[0065] Next, this insoluble fraction represents the performance of the composition considering the specific surfactant selected. The lower the insoluble fraction, the higher the performance of the composition. Preferably, the total solubility of the fragrance components is greater than or equal to the concentration of the fragrance components in the mixture, in which case the total insoluble fraction is 0.

[0066] Step 120 of calculating the hydrophilic-lipophilic difference is performed by, for example, a computer program executed by a computing system. There are different applicable formulas and methods for calculating the hydrophilic-lipophilic difference of a composition represented by a digital identifier.

[0067] According to one such approach, the following formula may be used: HLD = ln(S) - k·EACN - f(A) + Cc - t·(ΔT) In the formula, S is the concentration of the electrolyte in the mixture, EACN is the equivalent alkane carbon number of the fragrance component, A is the concentration of the alcohol in the mixture, ΔT is the temperature difference with respect to the reference temperature of the mixture (typically 25 °C), Cc is the characteristic curvature of the surfactant molecule, k, f, t are constants.

[0068] The concept of HLD (hydrophilic-lipophilic difference) (Salager et al., Partitioning of ethoxylated octylphenol surfactants in microemulsions - oil - water systems: Influence of temperature and relationship between partition coefficients and physicochemical formulations. Langmuir 16 (2000), 5534) is an attempt to capture the balance between the aqueous and oil phases in microemulsions by relating both the polarity of the surfactant and the oil. Furthermore, other formulation parameters such as temperature, salts, and solvents are considered, making it much more powerful than simple molecular descriptors such as HLB or logP. This semi-empirical concept has been found to be very useful in formulating microemulsions since all formulation parameters are taken into account. A system containing a surfactant with equal volumes of oil and water is in equilibrium when the net surfactant - oil interaction is equal to the net surfactant - water interaction (R = 1). In that case, the HLD is equal to 0. This is considered the optimal formulation.

[0069] EACN (equivalent alkane carbon number) represents the polarity of an organic compound and its compatibility with surfactants, respectively. EACN can be determined experimentally. The use of EACN as a classification tool and a method for determining EACN has been published previously (Tchakalova and Fieber “Classification of fragrances and fragrance mixtures based on interfacial solubilization.” J. Surfact. Deterg 15 (2012), 167 - 177).

[0070] Measurement of the equivalent alkane carbon number (EACN) of fragrance components in model systems: To the model microemulsion system shown in Table 1 that uses nonionic pentaethylene glycol monodecyl ether (C10E5) as a surfactant, different fragrance compositions are added. The phase transition temperatures of the system from Winsor I to Winsor III and from Winsor III to Winsor II are determined by heating the microemulsion stepwise in a water bath. Using alkanes with different alkane carbon numbers (octane, decane, dodecane, tetradecane, and hexadecane), a linear calibration curve between EACN and PIT (phase inversion temperature) is established, which is the average of the transitions from Winsor I to Winsor III and from Winsor III to Winsor II, respectively. Then, EACN mix is calculated from the PIT measured for systems containing different fragrance compositions based on the previously established linear relationship. The EACN of the pure fragrance composition is calculated based on the molar ratio of the tested PRM in the oil phase using the following equation: EACN mix =EACN×n+EACN ref ×n ref where n and n ref are the mole fractions of the tested fragrance component and the reference component (isopropyl myristate) in the oil phase, respectively.

[0071]

Table 1

[0072] The polarity of the surfactant and the characteristic curvature representing its ability to form microemulsions can be determined experimentally. Such values may be input as part of the objectives of method 100 of the present invention.

[0073] Measurement of characteristic curvature Cc: The characteristic curvature of a surfactant molecule or a mixture of surfactant molecules is determined from a salt formulation scan performed using a reference oil, hexadecane, and a reference surfactant, tergitol 15-S-5. The test surfactant is mixed with tergitol 15-S-5 in a ratio of 10:90. To 0.1 g of this mixture, 1 mL of hexadecane and 1 mL of an aqueous NaCl solution are added. A series of samples are prepared while increasing the NaCl concentration and placed in clear vials. The mixture is shaken vigorously and left at 25 °C for 24 hours. The NaCl concentration is selected in a range such that the transitions from two phases to three phases and from three phases to two phases can be seen with increasing concentration. Then, all the samples are shaken simultaneously. The sample in which the three phases separate fastest represents the composition with the optimal salinity S * mix (Zarate-Munoz et al. J. Surf. Deterg. 19(2016), 249-263).

[0074] The same procedure was carried out for pure tergitol 15-S-5 (which was used as the reference surfactant). Then, the Cc of the test surfactant was determined according to the following equation:

Equation

[0075] An important aspect of this approach is that it can account for the effect of solubilizers. Solubilizers are typically polar surfactants with a known Cc. In Method 100, it is possible to calculate the Cc of a mixture with a surfactant base that shifts the HLD to a higher or lower value. Such a Cc can be calculated using the following equation. Cc total = f solubilizer · Cc solubilizer + f base surfactant · Cc base surfactant In the formula, f solubilizer represents the molar fraction of the added solubilizer, f base surfactant represents the molar fraction of surfactant molecules in the base.

[0076] Such values can be calculated based on the ratio of the number of moles of the added solubilizer to the total number of moles of surfactant and solubilizer.

[0077] The above parameters - associate a physical fragrance component digital identifier with at least one physical component parameter value, and - associate a physical surfactant molecule digital identifier with at least one physical surfactant parameter value, may be read from at least one database.

[0078] In a particular embodiment, the object of method 200 of the present invention is - associate a physical fragrance component digital identifier with at least one physical fragrance component parameter value, and - associate a physical surfactant molecule digital identifier with at least one physical surfactant molecule parameter value, including step 206 of constructing at least one database, wherein at least one of the physical fragrance component parameter values and at least one of the physical surfactant molecule parameter values are used during step 115 of calculating and / or step 120 of calculating.

[0079] Such step 206 of constructing may be performed by measuring the parameter values of at least one physical fragrance component parameter value and storing the measured values in a database in relation to the physical fragrance component digital identifier.

[0080] Such a step 206 to be constructed can be implemented by measuring the parameter values of at least one physical surfactant molecule parameter and storing the measured values in a database in relation to the physical surfactant molecule digital identifier.

[0081] The step 125 of determining is executed by computer software executed by a computing system such as shown in FIG. 7, for example. During this step 125 of determining, the value representing the composition solubility in the aqueous environment containing the surfactant molecule is determined as a function of the calculated total solubility and the calculated hydrophilic-lipophilic difference.

[0082] This value may be a single value obtained through a mathematical combination of two values, or may be the coordinates of a system where one axis represents the calculated total solubility (or the determined subsequent insoluble fraction) and one axis represents the hydrophilic-lipophilic difference.

[0083] The step 130 of providing is executed by any computer interface suitable for a particular use case, for example. Thus, this computer interface may be, for example, a GUI or an API.

[0084] FIG. 2 shows further embodiments and variations of the object of the method 200 of the present invention.

[0085] In a particular embodiment, the object of the method 200 of the present invention for a composition includes a step 205 of calculating, by a computing system, a value representing the maximum stability temperature, and said temperature is used during the step 125 of determining.

[0086] This step 205 of calculation is executed by computer software executed by a computing system such as shown in FIG. 7, for example. During this step 205 of calculation, any known formula may be used. For example, the maximum stability temperature can be calculated by the following formula.

Equation

[0087] Such values may be required because some fragrance components in the composition can reduce the cloud point of the surfactant-based and become insoluble. This additional parameter can be added to account for the temperature phase boundary of the microemulsion. The calculated values may be combined with the calculated total solubility and the calculated hydrophilic-lipophilic difference to form a set of coordinates in three-dimensional space or be mathematically combined to generate a single value.

[0088] In certain embodiments, the method 200 of the present invention further includes step 210 of determining, by a computing system, an adjusted amount of at least one input physical fragrance component represented by at least one input physical fragrance component digital identifier as a function of the determined composition solubility in an aqueous environment to reach a target hydrophilic-lipophilic difference, and the providing step 130 is configured to provide the determined adjusted concentration.

[0089] This step 210 of determining the adjusted amount is performed, for example, by computer software executed by a computing system as shown in FIG. 7. During this step 210 of determining, either the formula used in the calculating step 115 and / or the formula used in the calculating step 120 is used such that the total solubility and / or the hydrophilic-lipophilic difference reach a determined value representing the applicability domain. This can be achieved by adjusting the total fragrance oil concentration or a single fragrance component.

[0090] The value representing the applicability domain is determined or defined in advance by the user before step 210 of determination during the step (not shown) of defining the applicability domain on the computer interface.

[0091] The applicability domain depends on the contents of the surfactant, electrolyte, and solvent, and is thus specific to each application base. The domain can be mapped using a series of test fragrance mixtures having different EACN values. The maximum solubilization concentration is evaluated experimentally and plotted as a function of the HLD of the mixture. Alternatively, the solubilization concentration is calculated based on the above formula.

[0092] The maximum solubilization concentration can be determined experimentally, for example, by adding an excess amount of the fragrance component to the aqueous phase containing surfactant micelles and then stirring for 24 hours in a temperature-controlled environment. After separating the two phases, the excess fragrance oil and the aqueous phase, the amount of the solubilized fragrance component in the aqueous phase can be determined analytically, for example, by GC / MS, GC / FID, or UV / Vis spectroscopy.

[0093] Alternatively, a series of samples of the aqueous phase containing surfactant micelles are prepared, and incremental amounts of the fragrance component are added to each sample. After stirring for 24 hours in a temperature-controlled environment and further incubating for several hours to several days, the samples are visually evaluated and the turbidity is determined using a turbidimeter. The highest concentration of the fragrance component that results in a clear and transparent sample in the absence of phase separation represents the solubility limit of the fragrance component.

[0094] The term "transparent" means that the aqueous phase in the absence of a colorant or fluorescent agent has a transmittance value at 100% visible light (500 - 800 nm) with a path length of 1 cm referenced to deionized water.

[0095] In certain embodiments, the method 200 of the present invention further includes step 215 of determining, by a computing system, at least one additional physical solubilizer digital identifier representative of a physical solubilizer to be input into the composition as a function of the determined solubility of the composition in an aqueous environment to reach a target hydrophilic-lipophilic difference, and the providing step 130 is configured to provide the determined additional solubilizer digital identifier.

[0096] This step 215 of determining at least one additional solubilizer digital identifier to be input is performed by computer software executed by a computing system, such as shown in FIG. 7. During this step 215 of determining, using an equation that relates the hydrophilic-lipophilic difference and the characteristic curvature, such as the equation disclosed above, the target characteristic curvature is determined as a function of the target hydrophilic-lipophilic difference corresponding to the determined or set applicability domain.

[0097] The value representing the applicability domain is pre-determined or defined by the user prior to step 215 of determining during a step (not shown) of defining the applicability domain on a computer interface.

[0098] The target characteristic curvature can then be obtained from the current characteristic curvature by adding a solubilizer to the composition to be embodied, and each solubilizer is associated with a characteristic curvature. The solubilizer digital identifier is selected as a function of the characteristic curvature associated with the solubilizer and the amount of the solubilizer to be added to the composition to reach the target hydrophilic-lipophilic difference.

[0099] In a variant, step 215 of determining is configured to provide an adjusted amount of solubilizer to be added to the composition.

[0100] In certain embodiments, the method 200 of the present invention further includes step 216 of determining, by a computing system, at least one additional physical solvent digital identifier representing a physical solvent to be input into a composition as a function of a determined solubility of the composition in an aqueous environment to reach a target hydrophilic-lipophilic difference, and the providing step 130 is configured to provide the determined additional solvent digital identifier.

[0101] This step 216 of determining at least one additional solvent digital identifier to be input is performed by computer software executed by a computing system, such as shown in FIG. 7. During this step 216 of determining, using an equation that relates the hydrophilic-lipophilic difference and the characteristic curvature, such as the equation disclosed above, the target characteristic curvature is determined as a function of the target hydrophilic-lipophilic difference corresponding to the determined or set applicability domain.

[0102] The value representing the applicability domain is pre-determined or defined by the user prior to step 216 of determining, during a step (not shown) of defining the applicability domain on a computer interface.

[0103] The target characteristic curvature can then be obtained from the current characteristic curvature by adding a solubilizer to the composition to be embodied, and each solvent is associated with a characteristic curvature. The solvent digital identifier is selected as a function of the characteristic curvature associated with the solvent and the amount of the solvent to be added to the composition to reach the target hydrophilic-lipophilic difference.

[0104] In a variant, step 216 of determining is configured to provide an adjusted amount of solvent to be added to the composition.

[0105] In certain embodiments, the method 200 of the present invention comprises step 220 of determining, by a computing system, at least one physical fragrance ingredient digital identifier to be removed as a function of the determined composition solubility in an aqueous environment, and the providing step 130 is configured to provide the determined corresponding physical fragrance ingredient digital identifier.

[0106] The step 220 of determining at least one physical fragrance ingredient digital identifier to be removed is performed by computer software executed by a computing system, such as shown in FIG. 7. This step 220 of determining functions in a similar manner to the step 210 of determining the adjustment amount that is reduced to zero in quantity.

[0107] In certain embodiments, the method 200 of the present invention aims to - step 225 of comparing, by a computing system, the determined composition solubility in an aqueous environment with at least one threshold value, and - step 230 of determining, by a computing system, at least one physical cause digital identifier regarding the result of the comparing step, and including The providing step 130 is configured to provide each of the physical cause digital identifiers.

[0108] The comparing step 225 is performed by computer software executed by a computing system, for example. During this step 225 of comparing, the aggregated value or coordinate value of the solubility in the aqueous environment is compared with at least one threshold value representing the applicability domain. Depending on the result of the comparing step 225, the physical cause can be determined.

[0109] The term "physical cause" in this case refers to the reason why the embodied composition does not meet the applicability domain criteria set for the intended use case of the composition.

[0110] Such causes can be, for example, the following. - The dosage of the fragrance composition is too high, - The dosage of a specific fragrance ingredient is too much, - The fragrance composition used becomes too non-polar or too polar, and / or - The surfactant is too non-polar or too polar.

[0111] Each cause can be represented in a database using a specific digital identifier.

[0112] The determination step 230 is performed, for example, by computer software executed by a computing system. During this step 230 of the determination, the result of the comparison step 225 is compared, for example, with a specific difference threshold, and each threshold represents a specific physical cause.

[0113] At least one determined physical cause may be shown during the providing step 130.

[0114] In a particular embodiment, the object of the method 200 of the present invention includes a step 235 of assembling a composition of fragrance ingredients represented by each input physical fragrance ingredient digital identifier.

[0115] The assembling step 235 is performed by any means for assembling a composition known in the field of fragrance manufacturing. Such an assembling step 235 can include, for example, manufacturing equipment. During the assembling step 235, each input fragrance ingredient and each solubilizer are assembled to reflect the amounts of each of the said fragrance ingredients and solubilizers obtained using the object of the method 100 or 200 of the present invention.

[0116] Figure 3 schematically represents a particular embodiment of the object of the method 300 of the present invention. The surfactant molecule determination system 300 regarding the solubility of this composition in an aqueous environment - means 310 for inputting at least one physical fragrance component digital identifier on a computer interface 305, wherein the physical fragrance component digital identifier represents a physical fragrance component, and the resulting input represents a composition of the physical fragrance components represented; - means 315 for selecting at least one physical surfactant molecule digital identifier on a computer interface, wherein the surfactant molecule digital identifier represents a physical surfactant molecule; - means 330 for calculating, by a computing system 320, a value representing the total solubility of a corresponding physical fragrance component in an aqueous environment containing micelles of at least one physical surfactant molecule corresponding to at least one selected physical surfactant molecule digital identifier with respect to at least one input physical fragrance component digital identifier, wherein the aqueous environment, at least one of the selected physical surfactants, and the composition define a mixture; - means 335 for calculating, by a computing system, a value representing the hydrophilic-lipophilic difference of the mixture with respect to at least one input physical fragrance component digital identifier in the composition and at least one selected physical surfactant molecule digital identifier in the mixture; - means 340 for determining, by a computing system, a value representing the composition solubility in an aqueous environment as a function of the calculated total solubility and the calculated hydrophilic-lipophilic difference with respect to at least one input physical fragrance component digital identifier; - means 325 for providing at least one determined composition solubility on a computer interface; Comprising.

[0117] Examples of the means to be used are described in connection with methods 100 and 200 which are the objects of the invention disclosed with respect to FIGS. 1 and 2.

[0118] For example, the means 310 for input can correspond to a computer program executed on the computing system 320, or a controller associated with the keyboard 305 and / or mouse and / or touch screen.

[0119] The means 315 for selection may be the same as the means 310 for input.

[0120] The means 330 for calculation, the means 335 for computation, and the means 340 for determination can correspond to dedicated or integrated instructions executed in the form of computer software to be executed on the computing system 320.

[0121] The means 325 for providing can correspond to a computer program executed on the computing system 320 in relation to the computer screen 325 or the controller of the computer screen 325.

[0122] Figure 4 shows a two-dimensional graph 400 representing the solubility of a composition in an aqueous environment, where the y-axis represents the maximum solubility of the composition and the x-axis represents the hydrophilic-lipophilic difference of the composition.

[0123] In this figure, four different domains are identified: - The first region 405 corresponds to compositions that are not feasible due to the fact that the surfactant is too polar or the oil is too non-polar. - The second region 410 corresponds to compositions that are not feasible due to the fact that the dosage is too high with respect to the concentration of the composition or single component. - The third region 415 corresponds to compositions that are not feasible due to the fact that the surfactant is too non-polar or the oil is too polar. - The fourth region 420 corresponds to feasible compositions.

[0124] Calculate the maximum solubility limit and the hydrophilic-lipophilic difference for the composition and plot them on a two-dimensional graph 405. If the composition is located in any of the first, second, or third regions 410, 415, or 420, the composition is insoluble, while the fourth region 420 means that the composition is soluble. The range of the fourth region 420 depends on the surfactant concentration (vertical) and the type of surfactant and the composition of the mixture (horizontal), respectively. Depending on where the fragrance is located inside the first, second, or third regions 410, 415, or 420, it is possible to determine the root cause: either an overdose that is too high or a mismatch in fragrance-surfactant polarity.

[0125] Subsequently, formulation guidelines can be established to improve the solubility of the composition. The addition of solvents and solubilizers to the fragrance can shift its position, direct it towards the fourth region 420, and make the composition more soluble.

[0126] Figure 5 shows a two-dimensional graph 505 representing the maximum stability temperature of the composition. The temperature limit and the coincidence coefficient are calculated for the composition and plotted on the two-dimensional graph 505. If the composition is located in the first region 505, it is insoluble, and if it is located within the second region 510, it is soluble. Typically, by adding an excessive amount of an amphiphilic composition, the phase transition (cloud point) can be shifted to a lower / ambient temperature region, making it insoluble. By adding a solubilizer, the cloud point can be increased so that the composition is soluble at a given temperature.

[0127] Figure 6 shows the calculated insoluble fraction values 600 of three different fragrance compositions (A, B, and C) at a given dosage (y-axis) in a surfactant base. At lower dosages, the insoluble fraction is 0 (open symbols). At higher dosages, the insoluble fraction is greater than 0 and increases with the amount of fragrance composition added to the surfactant base (as indicated by the relative size of the filled symbols). The three fragrance compositions are shown by the calculated HLD values in the mixture. The solid line represents the solubility limit as a function of the HLD of the mixture, and the domain below the line represents the region 420 corresponding to executable compositions.

[0128] Figure 7 represents a block diagram showing an exemplary computer system 700 in which an embodiment of the present invention can be implemented. Such a computer system 700 is also referred to herein as a computing system or a computing device. In the example of Figure 7, the computer system 705 and the instructions for implementing the disclosed technology in hardware, software, or a combination of hardware and software are schematically represented at the same level of detail generally used by those skilled in the art to communicate about computer architectures and embodiments of computer systems, for example, as boxes and circles.

[0129] The computer system 705 includes an input / output (I / O) subsystem 720 that may include a bus and / or other communication mechanisms for communicating information and / or instructions between components of the computer system 705 via an electronic signal path. The I / O subsystem 720 may include an I / O controller, a memory controller, and at least one I / O port. The electronic signal path is schematically represented in the drawings, for example, as lines, one-way arrows, or two-way arrows.

[0130] At least one hardware processor 710 is coupled to an I / O subsystem 720 for processing information and instructions. The hardware processor 710 may include, for example, a general-purpose microprocessor or microcontroller, and / or a dedicated microprocessor such as an embedded system or a graphics processing unit (GPU) or a digital signal processor or an ARM processor. The processor 710 may include an integrated arithmetic logic unit (ALU) or may be coupled to a separate ALU.

[0131] The computer system 705 includes one or more units of memory 725, such as main memory, coupled to the I / O subsystem 720 for electronically and digitally storing data and instructions to be executed by the processor 710. The memory 725 may include volatile memory such as various forms of random access memory (RAM) or other dynamic storage devices. The memory 725 may also be used to store temporary variables or other intermediate information during the execution of instructions to be executed by the processor 710. When such instructions are stored on a non-transitory computer-readable storage medium accessible to the processor 710, the computer system 705 can be customized into a dedicated machine that executes the operations specified by the instructions.

[0132] The computer system 705 further includes non-volatile memory such as a read-only memory (ROM) 730 or other static storage device coupled to the I / O subsystem 720 for storing information and instructions for the processor 710. The ROM 730 may include various forms of programmable ROM (PROM), such as erasable PROM (EPROM) or electrically erasable PROM (EEPROM). The unit of persistent storage 715 may include various forms of non-volatile RAM (NVRAM), such as FLASH memory, or solid state storage, magnetic disk, or optical disk such as CD-ROM or DVD-ROM, and may be coupled to the I / O subsystem 720 for storing information and instructions. The storage 715 is an example of a non-transitory computer-readable medium that can be used to store instructions and data that, when executed by the processor 710, execute a computer-implemented method to implement the techniques herein.

[0133] Instructions in memory 725, ROM 730, or storage 715 may include one or more sets of instructions organized as modules, methods, objects, functions, routines, or calls. The instructions may be organized as an application program including one or more computer programs, operating system services, or mobile apps. The instructions may include an operating system and / or system software; one or more libraries supporting multimedia, programming, or other functions; data protocol instructions or stacks for implementing TCP / IP, HTTP, or other communication protocols; file format processing instructions for parsing or rendering files encoded using HTML, XML, JPEG, MPEG, or PNG; user interface instructions for rendering or interpreting commands for a graphical user interface (GUI), command line interface, or text user interface; application software such as office suites, Internet access applications, design and manufacturing applications, graphic applications, audio applications, software engineering applications, educational applications, games, or other applications. The instructions may implement a web server, web application server, or web client. The instructions may be organized as a presentation layer, application layer, and data storage layer such as a relational database system using structured query language (SQL) or without SQL, object store, graph database, flat file system, or other data storage.

[0134] The computer system 705 may be coupled to at least one output device 735 via the I / O subsystem 720. In one embodiment, the output device 735 is a digital computer display. Examples of displays that may be used in various embodiments include touch screen displays or light emitting diode (LED) displays or liquid crystal displays (LCD) or electronic paper displays. The computer system 705 may include other types of output devices 735 instead of or in addition to the display device. Examples of other output devices 735 include printers, ticket printers, plotters, projectors, sound cards or video cards, speakers, buzzers or piezoelectric devices or other audible devices, lamps or LEDs or LCD indicators, tactile devices, actuators, or servos.

[0135] At least one input device 740 is coupled to the I / O subsystem 720 to communicate signals, data, command selections or gestures to the processor 710. Examples of input devices 740 include touch screens, microphones, still and video digital cameras, alphanumeric and other keys, keypads, keyboards, graphic tablets, image scanners, joysticks, clocks, switches, buttons, dials, slides.

[0136] Another type of input device is the control device 745, which can perform cursor control or other automatic control functions such as navigation within a graphical interface on a display screen, instead of or in addition to input functions. The control device 745 may communicate direction information and command selections to the processor 710 and may be a touchpad, mouse, trackball, or cursor direction keys for controlling cursor movement on the display 735. The input device may have at least two degrees of freedom in two axes, a first axis (e.g., x) and a second axis (e.g., y), that enable the device to specify a position within a plane. Another type of input device is a wired, wireless, or optical control device such as a joystick, wand, console, steering wheel, pedal, gear shift mechanism, or other type of control device. The input device 740 may include a combination of multiple different input devices such as a video camera and depth sensor.

[0137] In another embodiment, the computer system 705 may comprise a monolithic Internet of Things (IoT) device in which one or more of the output device 735, input device 740, and control device 745 are omitted. Or, in such an embodiment, the input device 740 may comprise one or more cameras, motion detectors, thermometers, microphones, seismometers, other sensors or detectors, measurement devices or encoders, and the output device 735 may comprise a dedicated display such as a single-line LED or LCD display, one or more indicators, a display panel, a meter, a valve, a solenoid, an actuator, or a servo.

[0138] Computer system 705 may implement the techniques described herein using customized hardwired logic, at least one ASIC or FPGA, firmware and / or program instructions or logic, which when loaded and used or executed in combination with the computer system cause the computer system to operate or program as a special purpose machine. According to one embodiment, the techniques herein are performed by computer system 705 in response to a processor 710 executing at least one sequence of at least one instruction included in main memory 725. Such instructions may be read into main memory 725 from another storage medium such as storage 715. Execution of the instruction sequence included in main memory 725 causes processor 710 to perform the process steps described herein. In alternative embodiments, hardwired circuitry may be used in place of, or in combination with, software instructions.

[0139] As used herein, the term “storage medium” refers to any non-transitory medium that stores data and / or instructions that cause a machine to operate in a particular fashion. Such storage media may include non-volatile media and / or volatile media. Non-volatile media includes, for example, optical or magnetic disks, such as storage 715. Volatile media includes dynamic memory, such as memory 725. Common forms of storage media include, for example, hard disks, solid state drives, flash drives, magnetic data storage media, any optical or physical data storage media, memory chips, and the like.

[0140] Storage media is distinct from but may be used in conjunction with transmission media. Transmission media participates in transferring information between storage media. For example, transmission media includes coaxial cables, copper wire, and fiber optics, including the wires that comprise a bus of the I / O subsystem 720. Transmission media can also take the form of acoustic or light waves, such as those generated during radio wave and infrared data communications.

[0141] Various forms of media may be involved in carrying at least one sequence of at least one instruction to the processor 710 for execution. For example, the instructions may first be carried on a magnetic disk or solid state drive of a remote computer. The remote computer can load the instructions into its dynamic memory and use a modem to transmit the instructions over a communication link such as an optical fiber or coaxial cable or telephone line. A modem or router local to the computer system 705 can receive the data over the communication link and convert the data into a format readable by the computer system 705. For example, a receiver such as a radio frequency antenna or an infrared detector can receive data carried in a radio signal or optical signal, and appropriate circuitry can provide the data to the I / O subsystem 720, such as placing the data on a bus. The I / O subsystem 720 carries the data to the memory 725, and the processor 710 fetches and executes the instructions from the memory. The instructions received by the memory 725 may optionally be stored in the storage 715 either before or after execution by the processor 710.

[0142] Computer system 705 also includes a communication interface 760 coupled to bus 720. Communication interface 760 provides bi-directional data communication coupled to a network link 765 directly or indirectly connected to at least one communication network such as network 770 or a public or private cloud on the Internet. For example, communication interface 760 may be an Ethernet networking interface, an integrated services digital network (ISDN) card, a cable modem, a satellite modem, or a corresponding type of communication line, such as an Ethernet cable or any type of metal cable, or a fiber optic line or a telephone line, and may be a modem for providing a data communication connection. Network 770 broadly represents a local area network (LAN), a wide area network (WAN), a campus network, an Internetwork, or any combination thereof. Communication interface 760 may comprise a LAN card for providing a data communication connection to a compatible LAN, or a cellular telephone interface wired to transmit or receive cellular data according to a cellular radio telephone wireless network standard, or a satellite wireless interface wired to transmit or receive digital data according to a satellite wireless network standard. In any such implementation, communication interface 760 transmits and receives electrical, electromagnetic, or optical signals via a signal path that carries a digital data stream representing various types of information.

[0143] Network link 765 typically provides electrical, electromagnetic, or optical data communication to other data devices directly or via at least one network, using, for example, satellite, cellular, Wi-Fi, or BLUETOOTH technology. For example, network link 765 can provide a connection to host computer 750 via network 770.

[0144] Furthermore, network link 765 can provide a connection to other computing devices via network 770 or via Internet network devices and / or computers operated by Internet service provider (ISP) 775. ISP 775 provides data communication services via a worldwide packet data communication network represented as Internet 780. Server computer 755 may be coupled to Internet 780. Server 755 broadly represents any computer, data center, virtual machine, or virtual computing instance, or a computer that runs a containerized program system such as DOCKER or KUBERNETES, regardless of the presence of a hypervisor. Server 755 may be implemented using multiple computers or instances and may represent an electronic digital service that is accessed and used by sending web service requests, Uniform Resource Locator (URL) strings with parameters in an HTTP payload, API calls, application service calls, or other service calls. Computer system 705 and server 755 may form elements of a distributed computing system that includes other computers, processing clusters, server farms, or other organizations of computers that cooperate to perform tasks or run applications or services. Server 755 may comprise one or more sets of instructions organized as modules, methods, objects, functions, routines, or calls. The instructions may be organized as an application program that includes one or more computer programs, operating system services, or mobile apps.The commands may include operating system and / or system software; one or more libraries supporting multimedia, programming, or other functions; data protocol instructions or stacks for implementing TCP / IP, HTTP, or other communication protocols; file format processing instructions for parsing or rendering files encoded using HTML, XML, JPEG, MPEG, or PNG; user interface instructions for rendering or interpreting commands for a graphical user interface (GUI), command line interface, or text user interface; application software such as office suites, Internet access applications, design and manufacturing applications, graphic applications, audio applications, software engineering applications, educational applications, games, or other applications. The server 755 may comprise a web application server hosting a presentation layer, an application layer, and a data storage layer such as a structured query language (SQL) or non-SQL relational database system, an object store, a graph database, a flat file system, or other data storage.

[0145] The computer system 705 can send messages and receive data and instructions including program code via a network, network link 765, and communication interface 760. In the example of the Internet, the server 755 may send the requested code of the application program via the Internet 780, ISP 775, local network 770, and communication interface 760. The received code may be executed by the processor 710 when received and / or stored in the storage 715 or other non-volatile storage for later execution.

[0146] The execution of instructions as described in this section may implement a process in the form of an instance of a computer program consisting of the program code and its current activity. Depending on the operating system (OS), the process may consist of multiple execution threads that execute instructions concurrently. In this regard, a computer program is a passive set of instructions, and a process can be the actual execution of those instructions. Multiple processes may be associated with the same program; for example, opening multiple instances of the same program often means that multiple processes are being executed. Multitasking may be implemented to allow multiple processes to share the processor 710. Each processor 710 or core of a processor executes a single task at a time, but the computer system 705 may be programmed to implement multitasking to allow the processor to switch the task being executed without having to wait for each task to complete. In one embodiment, the switch may occur when a task is performing an input / output operation, when a task indicates that it is switchable, or when executed by a hardware interrupt. Time slicing may be implemented to enable fast response to interactive user applications by executing context switches quickly to provide the appearance of concurrent execution of multiple processes. In one embodiment, for security and reliability, the operating system may prevent direct communication between independent processes and provide a strictly mediated and controlled inter-process communication function.

[0147] In the following description, the term "physical network device" designates any element of hardware connected on a computer network from which connections to other physical and / or virtual network devices are drawn.

[0148] In the following description, the term "computer network" refers to any embodiment of the network 770 disclosed with respect to FIG. 7.

[0149] In the following description, the term "connectivity usage" can refer to any metric commonly used to monitor the usage of a communication link, where the value representing connectivity usage corresponds to, for example, the response time of a remote device, the time to each DNS server, lost packets, the time to establish an SSL connection, bandwidth usage, or latency.

[0150] As will be appreciated, the present invention may be integrated into an optimization algorithm having two modes, one dedicated to application technologists and the other designed for flavorists.

[0151] The first mode enables the identification of the best physical composition digital display and associated dosages among existing physical flavoring components with respect to physical composition digital display requirements. This identification can be performed by an exhaustive methodology. First, several physical composition digital display effectiveness thresholds can be used to reduce the number of physical composition digital displays to be screened to relevant ones. For example, physical composition digital displays containing ingredients prohibited in the target country are automatically dropped from the search. Next, all possible dosages are simulated, and after several steps of filtering, the most relevant physical composition digital displays with dosage recommendations are presented to the user. The filtering can be based on several aspects, and physical composition digital displays that overcome the maximum usage limits of some ingredients in the target sales country are removed. The cost must not be higher than the target. Finally, the cost / quality ratio is also considered.

[0152] The second mode is activated only for the flavor list and enables the generation of new combinations of sweeteners. To this end, a so-called "desirability function" can be designed. This function describes how good a combination of sweeteners is by knowing the effectiveness requirements and the concentration of each individual sweetener. This function further includes some business knowledge such as key performance indicators in the context of sugar-reduced sweetening applications, such as the ratio between the perception of sweetness and licorice. The higher the desired value, the better the combination of sweeteners. This function is not convex and presents multiple optimal points, but a multi-start logic can be applied to ensure that the algorithm identifies all relevant sweetener blends.

[0153] It should be understood that the present invention enables taste perception prediction and, based on this prediction ability, enables automatic physical composition digital display design or physical composition digital display optimization. In the case of optimization, the optimization can result from the input of the initial physical composition digital display of the components or from the input of a target for taste perception that results in an autonomous physical composition digital display of the components that matches the said target. Further, secondary targets such as cost targets, secondary taste targets (umami, bitterness, lingering or licorice) to be minimized or maximized, or targets representing local taste variations may be set, and the said targets are used during the optimization of the physical composition digital display.

[0154] The use of the optimization ability of the present invention may vary as follows: - In the case of a perceivable sugar reduction target, the user can set the physical composition digital display of the components by providing alternative components that reduce the sugar physical composition digital display of the set physical composition digital display without changing the sweetness perception to be achieved. In that case, the user can select the said alternative components to optimize the physical composition digital display. - In the case of a perceivable salt reduction target, the user can set the target salt content of the physical composition digital display of the components to be selected, and the perceivable salt set is converted into sub-attributes as follows: - Sodium chloride content, - Potassium chloride content, - Monosodium glutamate content and / or - Nucleotide content, These partial attributes are used to select at least one component from a database of selectable components such that the sum of the selectable components matches a target set for low-salt perception of salt content in the digital display of the physical composition.

Claims

1. A method for determining surfactant molecules with respect to the solubility of a composition in an aqueous environment (100, 200), - Step (105) of inputting at least one physical fragrance component digital identifier on a computer interface, wherein the physical fragrance component digital identifier represents a physical fragrance component, and the resulting input represents a composition of the represented physical fragrance component, - Step (110) of selecting at least one physical surfactant molecule digital identifier on a computer interface, wherein the surfactant molecule digital identifier represents a physical surfactant molecule, - A step (115) of a computing system calculating a value representing the total solubility of a corresponding physical fragrance component in an aqueous environment comprising micelles of at least one physical surfactant molecule corresponding to at least one selected physical surfactant molecule digital identifier, wherein the aqueous environment, at least one selected physical surfactant, and the composition define a mixture. - A step (120) of using a computing system to calculate a value representing the difference in hydrophilicity and lipophilicity of the mixture with respect to at least one input physical fragrance component digital identifier in the composition and at least one selected physical surfactant molecule digital identifier in the mixture, - A computing system determines a value representing the composition solubility in the aqueous environment for at least one input physical fragrance component digital identifier as a function of the calculated total solubility and the calculated hydrophilic-lipophilic difference (125), - A step (130) of providing at least one determined composition solubility on a computer interface, A method for determining surfactant molecules (100, 200) characterized by containing the following.

2. The method according to claim 1 (200), further comprising the step (205) of calculating a value representing the maximum stable temperature with respect to the mixture using a computing system, wherein the value is used in the step (125) of determining a value representing the solubility of the composition in an aqueous environment.

3. The aforementioned maximum stable temperature is calculated using the following formula: [Math 1] During the ceremony, HLD is the difference in hydrophilicity and lipophilicity of the mixture. Cc is the characteristic curvature of the surfactant molecule. EACN is the equivalent number of alkane carbon atoms in the fragrance component. S is the concentration of the electrolyte in the mixture. A is the concentration of alcohol in the mixture. k, f, and t are constants. The method according to claim 2 (200).

4. The total solubility of the fragrance components is calculated using the following formula: [Math 2] During the ceremony, [Math 3] This is the solubility of the fragrance component in water. c Ｓ This is the concentration of micellar surfactant molecules in the mixture. [Math 4] This is the molecular volume of the surfactant molecule. [Math 5] This is the n-octanol-water partition coefficient of the fragrance component, AF is the affinity factor of surfactant molecules. The method according to any one of claims 1 to 3 (200).

5. The difference in hydrophilicity and lipophilicity of the fragrance component is calculated using the following formula: HLD=ln(S)-k・EACN-f(A)+Cc-t・(ΔT) During the ceremony, S is the concentration of the electrolyte in the mixture. EACN is the equivalent number of alkane carbon atoms in the fragrance component. A is the concentration of alcohol in the mixture. ΔT is the temperature difference of the mixture relative to the reference temperature. Cc is the characteristic curvature of the surfactant molecule. k, f, and t are constants. The method according to any one of claims 1 to 3 (200).

6. The method (200) according to any one of claims 1 to 3, comprising the step (210) of a computing system determining an adjustment amount of at least one input physical fragrance component represented by at least one input physical fragrance component digital identifier as a function of the determined composition solubility in an aqueous environment to reach a target hydrophilic-lipophilic difference, wherein the providing step (130) is configured to provide the determined adjustment concentration.

7. The method (200) of any one of claims 1 to 3, comprising the step (215) of determining by a computing system at least one further physical solubilizer digital identifier representing a physical solubilizer to be input into the composition as a function of the determined composition solubility in the aqueous environment to reach a target hydrophilic-lipophilic difference, wherein the providing step (130) is configured to provide the determined further physical solubilizer digital identifier.

8. The method according to any one of claims 1 to 3 (200), comprising the step (216) of a computing system determining, as a function of the determined composition solubility in the aqueous environment to reach a target hydrophilic-lipophilic difference, at least one further physical solvent digital identifier representing a physical solvent to be input to the composition, the method according to any one of claims 1 to 3, wherein the step (130) is configured to provide the determined further solvent digital identifier.

9. The method (200) according to any one of claims 1 to 3, comprising the step (220) of a computing system determining a digital identifier for at least one physical fragrance component to be removed as a function of the determined composition solubility in the aqueous environment to reach a target hydrophilic-lipophilic difference, wherein the step (130) is configured to provide the determined corresponding digital identifier for the physical fragrance component.

10. - A step (225) of using a computing system to compare the determined composition solubility in the aqueous environment with at least one threshold, - A step (230) in which a computing system determines at least one physical cause digital identifier with respect to the result of the comparison step, Includes, The step (130) described above is configured to provide each of the physical cause digital identifiers, The method according to any one of claims 1 to 3 (200).

11. The method according to any one of claims 1 to 3 (200), comprising the step (235) of assembling the composition.

12. - Associate a physical fragrance component digital identifier with at least one physical fragrance component parameter value, and - Associate a physical surfactant molecule digital identifier with at least one physical surfactant molecule parameter value. The process includes the step (206) of building at least one database, At least one of the physical fragrance component parameter values ​​and at least one physical surfactant molecule parameter value are used in the calculation step (115) and / or in the calculation step (120), The method according to any one of claims 1 to 3 (200).

13. A surfactant molecular determination system (300) relating to the solubility of a composition in an aqueous environment, - A means (310) for inputting at least one physical fragrance component digital identifier on a computer interface (305), wherein the physical fragrance component digital identifier represents a physical fragrance component, and the resulting input represents a composition of the represented physical fragrance component; - A means (315) for selecting at least one physical surfactant molecule digital identifier on a computer interface, wherein the surfactant molecule digital identifier represents a physical surfactant molecule, - A means (330) of a computing system (320) for calculating a value representing the total solubility of a corresponding physical fragrance component in an aqueous environment comprising micelles of at least one physical surfactant molecule corresponding to at least one selected physical surfactant molecule digital identifier, wherein the aqueous environment, at least one selected physical surfactant, and the composition define a mixture. - A means (335) of a computing system for calculating a value representing the difference in hydrophilicity and lipophilicity of the mixture with respect to at least one input digital identifier for a physical fragrance component in the composition and at least one selected digital identifier for a physical surfactant molecule in the mixture, - A means (340) for a computing system to determine, with respect to at least one input physical fragrance component digital identifier, a value representing the composition solubility in the aqueous environment as a function of the calculated total solubility and the calculated hydrophilic-lipophilic difference, - A means (325) for providing at least one determined composition solubility on a computer interface, A surfactant molecule determination system (300) characterized by comprising the following.

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