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Computer-based method for determining a sunscreen composition comprising a plurality of UV filter substances
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A compositional, computational technique, applied in computational materials science, constraint-based CAD, chemical process analysis/design, etc., that solves problems that are suboptimal, cumbersome, and lengthy
Pending Publication Date: 2021-10-22
帝斯曼知识产权管理有限公司
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[0003] However, the large number of possible options still means that finding the best combination of filter factors by trial and error is cumbersome and lengthy, and may not lead to the true best choice
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example 1
[0241] In the first example, the goal is to find the most efficient combination of UV filters, i.e. achieve the desired performance metric with the least total amount of UV filters.
[0242] The following filter substances have been selected with boundaries and weights indicated:
[0244] The performance constraints are SPF ≥ 30 and the ratio UVAPF / SPF ≥ 0.33. No property constraints apply.
[0245] The optimized composition has been determined using the method described above, the optimized combination method with increments of 0.5 wt%, up to 5.0 wt%, resulting in 1.28 million possible combinations, and numerical optimization. The result is ...
example 2
[0250] In the second example, the goal is to find the most weighted effective combination of UV filters.
[0251] The filter substances, their bounds and weights, and constraints are the same as in Example 1.
[0252] The results of the two methods are as follows:
[0253]
[0254] has the following properties:
[0255] nature combination value SPF 30.2 30.0 UVA / SPF ratio 0.41 0.44 Amount in % 14.5 15.2 efficiency 2.07 1.97 Weights 5.5 4.89 Minimum oil load in % 13.0 13.2 CPU (2.9 GHz) time in seconds 12 0.9
example 3
[0257] In the third example, the goal is to find the UV filter combination with minimum oil load.
[0258] The filter substances, their bounds and weights are the same as in Example 1 and Example 2. Performance constraints are SPF > 30 and UVAPF / SPF ratio > 0.33. The performance constraints are a maximum weight of 6.5 and a maximum filtering total of 17%.
[0259] The results of the two methods are as follows:
[0260]
[0261] has the following properties:
[0262] nature combination numerical optimization SPF 30.7 30.0 UVA / SPF ratio 0.38 0.33 Amount in % 14.5 12.8 efficiency 2.07 2.34 Weights 6.0 6.3 Minimum oil load in % 12.5 10.8 CPU (2.9 GHz) time in seconds 7 20
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Abstract
A computer-based method for determining a sunscreen composition comprising a plurality of UV filter substances comprises the steps of selecting at least one constraint for at least one characteristic of the composition to be determined (step 30), the at least one constraint comprising a sunscreen performance target; selecting an optimization objective from a plurality of 10 optimization objectives (step 50); and automatically determining the sunscreen composition as a composition of filter substances from a set of filter substances (step 100), the composition meeting the at least one constraint and being optimized with respect to the selected optimization objective. The automatic determination comprises the steps of generating a plurality of candidate compositions; determining a sunscreen performance of the candidate compositions using a performance simulation tool; and comparing the determined sunscreen performance of the candidate compositions with the sunscreen performance target. The method allows for an automatic determination of an optimum sunscreen composition based on constraints and objectives, thus avoiding manual trial and error methods that are lengthy and do not always lead to the optimal result.
Description
technical field [0001] The present invention relates to a computer-based method for determining a sunscreen composition comprising a plurality of UV filter substances. It also relates to computer program products for determining sunscreen compositions and methods for preparing sunscreen compositions. Background technique [0002] Today, sunscreen developers have several computational tools available that can predict to some extent the sun protection performance of UV filter combinations (see e.g. 'Simulation of sunscreen performance' by B. Herzog, U.Osterwalder , Pure Appl. Chem. 2015;87(9-10):937-951). Some tools are available online for general use (eg BASF ® Sunscreen Simulator or DSM ® SUNSCREEN OPTIMIZER TM ). They predict, inter alia, the sun protection factor (SPF) and the ratio between UVA protection factor and SPF based on the combined input of UV filters. Thus, these tools allow developers to quickly evaluate and compare different UV filter combinations via i...
Claims
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