Nevin Manimala

J Chem Inf Model. 2025 Sep 8. doi: 10.1021/acs.jcim.5c01101. Online ahead of print.

ABSTRACT

To assess environmental fate, transport, and exposure for PFAS (per- and polyfluoroalkyl substances), predictive models are needed to fill experimental data gaps for physicochemical properties. In this work, quantitative structure-property relationship (QSPR) models for octanol-water partition coefficient, water solubility, vapor pressure, boiling point, melting point, and Henry’s law constant are presented. Over 200,000 experimental property value records were extracted from publicly available data sources. Global models generated from data for diverse chemical classes resulted in more accurate property value predictions for PFAS than local models generated from a PFAS-only data set, with an average 11% reduction in mean absolute error (MAE). The global models across all property endpoints achieved strong performance on test data (R² = 0.76-0.89 for all chemical classes). The test set mean absolute error for PFAS was about 33% higher than the value for all chemicals in the test set (when averaged over the six data sets). The new global models yielded superior PFAS prediction statistics relative to those for existing Toxicity Estimation Software Tool (T.E.S.T) models, with an average 13% reduction in MAE. A nearest neighbor-based measure of model applicability domain (AD) was shown to exclude poor predictions while maintaining a relatively high fraction (∼95%) of chemicals inside the AD. In addition, most test set PFAS are outside the AD when the model was generated without PFAS in the training set.

PMID:40921046 | DOI:10.1021/acs.jcim.5c01101

Food Addit Contam Part A Chem Anal Control Expo Risk Assess. 2025 Sep 8:1-10. doi: 10.1080/19440049.2025.2553701. Online ahead of print.

ABSTRACT

Global demand for chickpeas has increased due to their high plant protein content, gluten-free nature, and overall nutritional benefits. However, chickpeas are susceptible to colonisation by Aspergillus spp. – fungi, which are capable of producing harmful mycotoxins. The natural occurrence of A. flavus contamination has been confirmed in a chickpea crop in Argentina. Fainá is a type of flat bread made from chickpea flour, which is widely consumed in Argentina. This study aimed to investigate whether the production process of fainá affects the initial contamination of aflatoxins (AFs). Aflatoxin levels were determined in chickpea flour inoculated with A. flavus, in commercial flour, as well as in fainá produced under laboratory-scale conditions. The potential exposure to aflatoxins through the consumption of fainá was evaluated using statistical estimates derived from the literature. Commercial flour intended for direct human consumption revealed AFB1 levels exceeding the EU regulatory limits for cereals. AFB1 in the flour persisted in the final product, indicating that the preparation and cooking process did not eliminate the toxic risk. The AFB1 contributed by the consumption of fainá made with naturally contaminated commercial flour represented between 2.4 to 0.4% of the provisional tolerable daily intake, according to age.

PMID:40921004 | DOI:10.1080/19440049.2025.2553701

JCO Oncol Pract. 2025 Sep 8:OP2500414. doi: 10.1200/OP-25-00414. Online ahead of print.

ABSTRACT

PURPOSE: To examine associations between special education, chronic health conditions (CHCs), and college graduation in survivors of childhood cancer and their siblings.

METHODS: Childhood Cancer Survivor Study participants included 23,082 5-year survivors (53.7% male; median [IQR] age at diagnosis, 6 [3-13] years; age at evaluation, 31.0 [24-39] years; treated between 1970 and 1999) and 5,037 siblings (47.7% male; 36.0 [28-44] years at evaluation). Special education use, reasons for special education, CHCs, and college graduation were self-reported. Primary cancer diagnosis and treatment exposures were abstracted from medical records. Comparisons between survivors and siblings were made using chi-square statistics; demographic and treatment factors associated with outcomes were examined using modified Poisson regression models.

RESULTS: More survivors reported special education use than siblings (26.5% v 8.6%; relative risk [RR], 2.55 [95% CI, 2.32 to 2.80]). Of those survivors and siblings who had special education services, use was highest between kindergarten and fifth grade (64.4% of survivors and 71.9% of siblings in kindergarten-fifth grade, 14.4% of survivors and 12.5% of siblings in sixth-eighth grade, and 9.2% of survivors and 9.0% of siblings in ninth-12th grade), and primarily attributable to learning and concentration problems. Despite receiving special education, survivors were less likely to graduate college compared with siblings requiring special education (RR, 0.76 [95% CI, 0.66 to 0.88]). Risk for not graduating college included history of CNS tumor (RR, 1.47 [95% CI, 1.40 to 1.55]), cranial irradiation (20-29 Gy, RR, 1.16 [95% CI, 1.09 to 1.25]; 30-49 Gy, RR, 1.37 [95% CI, 1.26 to 1.49]; ≥50 Gy, RR, 1.35 [95% CI, 1.28 to 1.42]), or the presence of a severe, disabling or life-threatening CHC (Common Terminology Criteria for Adverse Events grade 3-4, RR, 1.15 [95% CI, 1.07 to 1.24]).

CONCLUSION: Cognitive problems and CHCs increase risk for not graduating college; these problems are not alleviated by special education.

PMID:40920992 | DOI:10.1200/OP-25-00414

Cornea. 2025 Sep 8. doi: 10.1097/ICO.0000000000003983. Online ahead of print.

ABSTRACT

PURPOSE: To evaluate visual outcomes after bacterial keratitis (BK) and identify predictive factors for poor prognosis at a tertiary referral center in Southern California.

METHODS: This is a cross-sectional retrospective review of patients’ medical records with culture-positive BK at University of California Los Angeles from January 1, 2014, to December 31, 2019. Main outcome measure was change in best-corrected visual acuity (BCVA) at 12 weeks posttreatment. Statistical analyses included ANOVA for independent populations, Pearson correlation, and binary logistic regression. P-value <0.05 was considered significant.

RESULTS: A total of 317 patients with 374 culture-positive cases were identified. Mean age was 62.1 ± 19.9 years, 52% were female, and 68.1% of isolates were Gram-positive. A total of 114 cases occurred during the summer months (June-August), and 29.8% had a history of contact lens wear, trauma, or systemic disease. Median symptom-to-presentation time was 3.5 days (range 1-60). Mean BCVA improved from 1.84 ± 0.91 at presentation to 1.40 ± 0.96 log of the minimum angle of resolution at 12 weeks (mean difference = 0.44, 95% confidence interval, 0.34-0.53; P < 0.001). Increasing age correlated negatively with change in BCVA (Pearson β = -0.167, P < 0.008). Multivariate analysis identified age >60 years, presence of systemic comorbidities, and presenting BCVA >1.00 log of the minimum angle of resolution as predictors of poor visual outcome.

CONCLUSIONS: This study provides the largest contemporary analysis of BK in Southern California and establishes a clinically applicable risk stratification model. Older age, systemic comorbidities, and poor presenting vision were independently associated with worse visual outcomes. These findings support earlier identification of high-risk patients, tailored treatment strategies to improve visual prognosis and optimize care delivery in BK.

PMID:40920988 | DOI:10.1097/ICO.0000000000003983

J Speech Lang Hear Res. 2025 Sep 8:1-20. doi: 10.1044/2025_JSLHR-24-00909. Online ahead of print.

ABSTRACT

PURPOSE: Residual speech sound disorder (RSSD) is a high-prevalence condition that can limit children’s academic and social participation, with negative consequences for overall well-being. Previous studies have described visual biofeedback as a promising option for RSSD, but results have been inconclusive due to study design limitations and small sample sizes.

METHOD: In a preregistered randomized controlled trial, 108 children aged 9-15 years with RSSD affecting American English /ɹ/ were randomly assigned to receive treatment incorporating visual biofeedback (subdivided into ultrasound and visual-acoustic types) or a comparison condition of motor-based treatment consistent with current best practices in speech therapy. An acoustic measure (the distance between the second and third formants, which is smaller in perceptually accurate /ɹ/) was used to quantify progress in the first three sessions of treatment in participants’ assigned condition. The focus on the early stages of treatment was grounded in principles of motor learning: As a type of knowledge of performance feedback, biofeedback is expected to have its greatest impact during initial acquisition of a new speech-motor plan.

RESULTS: A linear mixed-effects regression model revealed a statistically significant interaction between treatment type and session: While both groups made progress over time, the rate of progress was significantly faster in the biofeedback condition compared to motor-based treatment. No statistically significant difference was observed between the ultrasound and visual-acoustic types of biofeedback.

DISCUSSION: This large-scale randomized controlled trial supports previous small-scale research in finding that biofeedback can help children with RSSD acquire American English /ɹ/. A companion study will compare participants’ generalization learning after the end of all treatment.

SUPPLEMENTAL MATERIAL: https://doi.org/10.23641/asha.29971501.

PMID:40920957 | DOI:10.1044/2025_JSLHR-24-00909

Med Sci (Paris). 2025 Aug-Sep;41(8-9):683-689. doi: 10.1051/medsci/2025108. Epub 2025 Sep 8.

ABSTRACT

The internal condom (commonly referred to as the female condom), which can be used by both men and women, is a single-use medical device that can be inserted several hours before sexual intercourse for the prevention of sexually transmitted infections (STIs) and for contraception. This review presents an overview of its use, and a summary of the technical and regulatory aspects. We will see that this device is almost as effective as its external counterpart and offers better protection against STIs, but that it remains very underused in the general population. The potential barriers to its use will also be analyzed and discussed.

PMID:40920948 | DOI:10.1051/medsci/2025108

Clin Exp Dermatol. 2025 Sep 8:llaf407. doi: 10.1093/ced/llaf407. Online ahead of print.

ABSTRACT

BACKGROUND: Reflectance confocal microscopy (RCM) criteria for in vivo diagnosis of unperturbed basal cell carcinoma (BCC) lesions have been validated and studies have reported high diagnostic sensitivity. However, a paucity of data remains regarding preservation or changes in RCM features after biopsy or treatment.

OBJECTIVE: Prospectively image biopsy proven superficial BCC (sBCC) with RCM at baseline and 12 weeks post-treatment to determine clearance and identify any associated RCM features.

METHODS: Ten subjects with biopsy proven sBCC completed this study. Clinical examination, dermoscopy, and RCM imaging were performed at baseline, prior to treatment, and 12 weeks post treatment with a 1064 Nd-YAG laser. Following treatment, RCM features were compared to clinical and histologic findings.

RESULTS: Statistically significant changes in RCM features at baseline and follow-up included: tumor islands with hyperreflective aggregates, dark silhouettes, peripheral palisading, peritumoral clefting, and dermal inflammatory cells. Changes in nuclear streaming, fibrosis, and vasculature were not significant.

LIMITATIONS: A limitation of this study is the small sample size.

CONCLUSIONS: The features of nuclear streaming, fibrosis and dilated vessels may be observed during RCM imaging of biopsy proven BCC at baseline and post treatment, and should be cautiously interpreted. Additional studies are needed to further validate these findings.

PMID:40920911 | DOI:10.1093/ced/llaf407

Ann Am Thorac Soc. 2025 Sep 8. doi: 10.1513/AnnalsATS.202412-1265OC. Online ahead of print.

ABSTRACT

RATIONALE: Inflammation is central to chronic obstructive pulmonary disease (COPD) pathogenesis but incompletely represented in COPD prognostic models. Neutrophil to lymphocyte ratio (NLR) is a readily available inflammatory biomarker.

OBJECTIVES: To explore the associations of NLR with smoking status, clinical features of COPD, and future adverse outcomes.

METHODS: We analyzed NLR calculated from the complete blood count of participants who currently or formerly smoked (n = 2,624) and tobacco-naïve controls (n = 187) in the SPIROMICS multicenter observational cohort study. We assessed the stability of NLR at 6 weeks and 1 year, the association with select blood biomarkers, and the impact of smoking on NLR and cell counts. We stratified participants by NLR quartiles to compare cross-sectional clinical features at enrollment, prospectively observed exacerbations at 1 year, and mortality during longitudinal follow-up.

RESULTS: Higher NLR quartiles were broadly associated with more severe clinical features of COPD. NLR values were repeatable at 6 weeks (ICC=0.74) and 1 year (ICC=0.62). The impact of smoking on NLR varied with the severity of airflow limitation, mediated by an interaction between smoking, FEV1 % predicted, and neutrophil counts but not lymphocyte counts. The highest NLR quartile (>3.11) was associated with an increased risk of exacerbation over 1-year (adjusted OR=1.51 95%CI 1.18, 1.92) and increased risk of mortality (adjusted HR=1.41, 95%CI 1.20, 1.66) compared to quartiles 1-3.

CONCLUSIONS: Elevated NLR in stable COPD is a widely available biomarker associated with increased risk for exacerbation and death. The impact of cigarette smoking on NLR varies with disease severity.

PMID:40920896 | DOI:10.1513/AnnalsATS.202412-1265OC

PLoS Comput Biol. 2025 Sep 8;21(9):e1013370. doi: 10.1371/journal.pcbi.1013370. Online ahead of print.

ABSTRACT

A major goal of behavioural ecology is to explain how phenotypic and ecological factors shape the networks of social relationships that animals form with one another. This inferential task is notoriously challenging. The social networks of interest are generally not observed, but must be approximated from behavioural samples. Moreover, these data are highly dependent: the observed network edges correlate with one another, due to biological and sampling processes. Failing to account for the resulting uncertainty and biases can lead to dysfunctional statistical procedures, and thus to incorrect results. Here, we argue that these problems should be understood-and addressed-as problems of causal inference. For this purpose, we introduce a Bayesian causal modelling framework that explicitly defines the links between the target interaction network, its causes, and the data. We illustrate the mechanics of our framework with simulation studies and an empirical example. First, we encode causal effects of individual-, dyad-, and group-level features on social interactions using Directed Acyclic Graphs and Structural Causal Models. These quantities are the objects of inquiry, our estimands. Second, we develop estimators for these effects-namely, Bayesian multilevel extensions of the Social Relations Model. Third, we recover the structural parameters of interest, map statistical estimates to the underlying causal structures, and compute causal estimates from the joint posterior distribution. Throughout the manuscript, we develop models layer by layer, thereby illustrating an iterative workflow for causal inference in social networks. We conclude by summarising this workflow as a set of seven steps, and provide practical recommendations.

PMID:40920894 | DOI:10.1371/journal.pcbi.1013370

J Med Internet Res. 2025 Sep 8;27:e59976. doi: 10.2196/59976.

ABSTRACT

We estimated linear mixed-effects models to analyze changes in language patterns (as measured using Linguistic Inquiry and Word Count) among neurodiverse youth to introduce a novel assessment useful for research into the potential benefits of special interests while minimizing respondent and researcher burden.

PMID:40920452 | DOI:10.2196/59976